2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)methyl]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[(1-methylpyrrol-3-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[[4-(oxan-4-ylamino)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-(1H-pyrazol-4-ylmethyl)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

C213H196F7N41O16 — CID 157230681

IUPAC2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)methyl]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[(1-methylpyrrol-3-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[[4-(oxan-4-ylamino)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-(1H-pyrazol-4-ylmethyl)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESCC(=O)c1cc(Cc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1C.CN1CCN(c2ccc(Cc3nc(N)cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)n3)cc2)CC1.Cn1cc(Cc2nc(N)cc(-c3cccc(-n4ncc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1.Cn1ccc(Cc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)c1.Nc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Cc2ccc(NC3CCOCC3)cc2)n1.Nc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Cc2cn[nH]c2)n1.Nc1cc(-c2cccc(-n3ncc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Cc2cnn(C3CC3)c2)n1
InChIInChI=1S/C35H35FN6O2.C35H34FN5O3.C31H28FN5O3.C29H26FN7O2.C29H26FN5O2.C27H24FN7O2.C27H23FN6O2/c1-40-13-15-41(16-14-40)26-9-5-22(6-10-26)17-33-38-30(20-32(37)39-33)27-3-2-4-31(28(27)21-43)42-12-11-24-18-25(23-7-8-23)19-29(36)34(24)35(42)44;36-29-18-24(22-6-7-22)17-23-10-13-41(35(43)34(23)29)31-3-1-2-27(28(31)20-42)30-19-32(37)40-33(39-30)16-21-4-8-25(9-5-21)38-26-11-14-44-15-12-26;1-17(39)27-10-18(15-36(27)2)11-29-34-25(14-28(33)35-29)22-4-3-5-26(23(22)16-38)37-9-8-20-12-21(19-6-7-19)13-24(32)30(20)31(37)40;30-23-10-18(17-4-5-17)9-19-13-33-37(29(39)28(19)23)25-3-1-2-21(22(25)15-38)24-11-26(31)35-27(34-24)8-16-12-32-36(14-16)20-6-7-20;1-34-9-7-17(15-34)11-27-32-24(14-26(31)33-27)21-3-2-4-25(22(21)16-36)35-10-8-19-12-20(18-5-6-18)13-23(30)28(19)29(35)37;1-34-13-15(11-30-34)7-25-32-22(10-24(29)33-25)19-3-2-4-23(20(19)14-36)35-27(37)26-18(12-31-35)8-17(9-21(26)28)16-5-6-16;28-21-10-18(16-4-5-16)9-17-6-7-34(27(36)26(17)21)23-3-1-2-19(20(23)14-35)22-11-24(29)33-25(32-22)8-15-12-30-31-13-15/h2-6,9-12,18-20,23,43H,7-8,13-17,21H2,1H3,(H2,37,38,39);1-5,8-10,13,17-19,22,26,38,42H,6-7,11-12,14-16,20H2,(H2,37,39,40);3-5,8-10,12-15,19,38H,6-7,11,16H2,1-2H3,(H2,33,34,35);1-3,9-14,17,20,38H,4-8,15H2,(H2,31,34,35);2-4,7-10,12-15,18,36H,5-6,11,16H2,1H3,(H2,31,32,33);2-4,8-13,16,36H,5-7,14H2,1H3,(H2,29,32,33);1-3,6-7,9-13,16,35H,4-5,8,14H2,(H,30,31)(H2,29,32,33)
InChIKeyAUBHSVUDBNQKMN-UHFFFAOYSA-N
MW3719.17 g/mol
LogP30.91
Rot. Bonds47

About 2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)methyl]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[(1-methylpyrrol-3-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[[4-(oxan-4-ylamino)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-(1H-pyrazol-4-ylmethyl)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)methyl]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[(1-methylpyrrol-3-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[[4-(oxan-4-ylamino)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-(1H-pyrazol-4-ylmethyl)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 157230681) has the molecular formula C213H196F7N41O16 and a molecular weight of 3719.17 g/mol. Its IUPAC name is 2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)methyl]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[(1-methylpyrrol-3-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[[4-(oxan-4-ylamino)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-(1H-pyrazol-4-ylmethyl)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)methyl]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[(1-methylpyrrol-3-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[[4-(oxan-4-ylamino)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-(1H-pyrazol-4-ylmethyl)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
PubChem CID157230681
Molecular FormulaC213H196F7N41O16
Molecular Weight3719.17 g/mol
Exact Mass3716.57
IUPAC Name2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)methyl]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[(1-methylpyrrol-3-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[[4-(oxan-4-ylamino)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-(1H-pyrazol-4-ylmethyl)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESCC(=O)c1cc(Cc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1C.CN1CCN(c2ccc(Cc3nc(N)cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)n3)cc2)CC1.Cn1cc(Cc2nc(N)cc(-c3cccc(-n4ncc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1.Cn1ccc(Cc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)c1.Nc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Cc2ccc(NC3CCOCC3)cc2)n1.Nc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Cc2cn[nH]c2)n1.Nc1cc(-c2cccc(-n3ncc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Cc2cnn(C3CC3)c2)n1
InChIInChI=1S/C35H35FN6O2.C35H34FN5O3.C31H28FN5O3.C29H26FN7O2.C29H26FN5O2.C27H24FN7O2.C27H23FN6O2/c1-40-13-15-41(16-14-40)26-9-5-22(6-10-26)17-33-38-30(20-32(37)39-33)27-3-2-4-31(28(27)21-43)42-12-11-24-18-25(23-7-8-23)19-29(36)34(24)35(42)44;36-29-18-24(22-6-7-22)17-23-10-13-41(35(43)34(23)29)31-3-1-2-27(28(31)20-42)30-19-32(37)40-33(39-30)16-21-4-8-25(9-5-21)38-26-11-14-44-15-12-26;1-17(39)27-10-18(15-36(27)2)11-29-34-25(14-28(33)35-29)22-4-3-5-26(23(22)16-38)37-9-8-20-12-21(19-6-7-19)13-24(32)30(20)31(37)40;30-23-10-18(17-4-5-17)9-19-13-33-37(29(39)28(19)23)25-3-1-2-21(22(25)15-38)24-11-26(31)35-27(34-24)8-16-12-32-36(14-16)20-6-7-20;1-34-9-7-17(15-34)11-27-32-24(14-26(31)33-27)21-3-2-4-25(22(21)16-36)35-10-8-19-12-20(18-5-6-18)13-23(30)28(19)29(35)37;1-34-13-15(11-30-34)7-25-32-22(10-24(29)33-25)19-3-2-4-23(20(19)14-36)35-27(37)26-18(12-31-35)8-17(9-21(26)28)16-5-6-16;28-21-10-18(16-4-5-16)9-17-6-7-34(27(36)26(17)21)23-3-1-2-19(20(23)14-35)22-11-24(29)33-25(32-22)8-15-12-30-31-13-15/h2-6,9-12,18-20,23,43H,7-8,13-17,21H2,1H3,(H2,37,38,39);1-5,8-10,13,17-19,22,26,38,42H,6-7,11-12,14-16,20H2,(H2,37,39,40);3-5,8-10,12-15,19,38H,6-7,11,16H2,1-2H3,(H2,33,34,35);1-3,9-14,17,20,38H,4-8,15H2,(H2,31,34,35);2-4,7-10,12-15,18,36H,5-6,11,16H2,1H3,(H2,31,32,33);2-4,8-13,16,36H,5-7,14H2,1H3,(H2,29,32,33);1-3,6-7,9-13,16,35H,4-5,8,14H2,(H,30,31)(H2,29,32,33)
InChIKeyAUBHSVUDBNQKMN-UHFFFAOYSA-N
XLogP30.91
TPSA802.98 Ų
H-Bond Donors16
H-Bond Acceptors56
Rotatable Bonds47
Heavy Atoms277
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003719.17
LogP ≤ 530.91
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)methyl]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[(1-methylpyrrol-3-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[[4-(oxan-4-ylamino)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-(1H-pyrazol-4-ylmethyl)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)methyl]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[(1-methylpyrrol-3-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[[4-(oxan-4-ylamino)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-(1H-pyrazol-4-ylmethyl)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The IUPAC name of 2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)methyl]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[(1-methylpyrrol-3-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[[4-(oxan-4-ylamino)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-(1H-pyrazol-4-ylmethyl)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 157230681) is 2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)methyl]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[(1-methylpyrrol-3-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[[4-(oxan-4-ylamino)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-(1H-pyrazol-4-ylmethyl)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.
What is the SMILES notation for 2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)methyl]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[(1-methylpyrrol-3-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[[4-(oxan-4-ylamino)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-(1H-pyrazol-4-ylmethyl)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The canonical SMILES for 2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)methyl]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[(1-methylpyrrol-3-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[[4-(oxan-4-ylamino)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-(1H-pyrazol-4-ylmethyl)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is CC(=O)c1cc(Cc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1C.CN1CCN(c2ccc(Cc3nc(N)cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)n3)cc2)CC1.Cn1cc(Cc2nc(N)cc(-c3cccc(-n4ncc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1.Cn1ccc(Cc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)c1.Nc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Cc2ccc(NC3CCOCC3)cc2)n1.Nc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Cc2cn[nH]c2)n1.Nc1cc(-c2cccc(-n3ncc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Cc2cnn(C3CC3)c2)n1.
What is the InChIKey of 2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)methyl]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[(1-methylpyrrol-3-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[[4-(oxan-4-ylamino)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-(1H-pyrazol-4-ylmethyl)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The InChIKey is AUBHSVUDBNQKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN6O2.C35H34FN5O3.C31H28FN5O3.C29H26FN7O2.C29H26FN5O2.C27H24FN7O2.C27H23FN6O2/c1-40-13-15-41(16-14-40)26-9-5-22(6-10-26)17-33-38-30(20-32(37)39-33)27-3-2-4-31(28(27)21-43)42-12-11-24-18-25(23-7-8-23)19-29(36)34(24)35(42)44;36-29-18-24(22-6-7-22)17-23-10-13-41(35(43)34(23)29)31-3-1-2-27(28(31)20-42)30-19-32(37)40-33(39-30)16-21-4-8-25(9-5-21)38-26-11-14-44-15-12-26;1-17(39)27-10-18(15-36(27)2)11-29-34-25(14-28(33)35-29)22-4-3-5-26(23(22)16-38)37-9-8-20-12-21(19-6-7-19)13-24(32)30(20)31(37)40;30-23-10-18(17-4-5-17)9-19-13-33-37(29(39)28(19)23)25-3-1-2-21(22(25)15-38)24-11-26(31)35-27(34-24)8-16-12-32-36(14-16)20-6-7-20;1-34-9-7-17(15-34)11-27-32-24(14-26(31)33-27)21-3-2-4-25(22(21)16-36)35-10-8-19-12-20(18-5-6-18)13-23(30)28(19)29(35)37;1-34-13-15(11-30-34)7-25-32-22(10-24(29)33-25)19-3-2-4-23(20(19)14-36)35-27(37)26-18(12-31-35)8-17(9-21(26)28)16-5-6-16;28-21-10-18(16-4-5-16)9-17-6-7-34(27(36)26(17)21)23-3-1-2-19(20(23)14-35)22-11-24(29)33-25(32-22)8-15-12-30-31-13-15/h2-6,9-12,18-20,23,43H,7-8,13-17,21H2,1H3,(H2,37,38,39);1-5,8-10,13,17-19,22,26,38,42H,6-7,11-12,14-16,20H2,(H2,37,39,40);3-5,8-10,12-15,19,38H,6-7,11,16H2,1-2H3,(H2,33,34,35);1-3,9-14,17,20,38H,4-8,15H2,(H2,31,34,35);2-4,7-10,12-15,18,36H,5-6,11,16H2,1H3,(H2,31,32,33);2-4,8-13,16,36H,5-7,14H2,1H3,(H2,29,32,33);1-3,6-7,9-13,16,35H,4-5,8,14H2,(H,30,31)(H2,29,32,33).
What are the key properties of 2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)methyl]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[(1-methylpyrrol-3-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[[4-(oxan-4-ylamino)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-(1H-pyrazol-4-ylmethyl)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)methyl]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[(1-methylpyrrol-3-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[[4-(oxan-4-ylamino)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-(1H-pyrazol-4-ylmethyl)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one has a molecular weight of 3719.17 g/mol, XLogP of 30.91, 47 rotatable bonds, 16 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)methyl]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-cyclopropylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluorophthalazin-1-one;2-[3-[6-amino-2-[(1-methylpyrrol-3-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-[[4-(oxan-4-ylamino)phenyl]methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;2-[3-[6-amino-2-(1H-pyrazol-4-ylmethyl)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 157230681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).