5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-amine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5-N,5-N-dimethylpyrazolo[1,5-a]pyridine-2,5-diamine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-7-N,7-N-dimethyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine

C143H170F12N38O6 — CID 163438595

IUPAC5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-amine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5-N,5-N-dimethylpyrazolo[1,5-a]pyridine-2,5-diamine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-7-N,7-N-dimethyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(NC4CCN(C5CCN(C)CC5)C4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(NC4CCN(C5CCN(C)CC5)CC4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(NC4CCc5ccc(N(C)C)cc5C4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4cc5cc(N(C)C)ccn5n4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4cc5n(n4)CCNC5)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4cc5n(n4)CNC5)ncc3F)cc21
InChIInChI=1S/C27H31F2N5O.C26H36F2N6O.C25H34F2N6O.C24H25F2N7O.C21H23F2N7O.C20H21F2N7O/c1-16(2)34-9-10-35-26-22(28)13-19(14-24(26)34)25-23(29)15-30-27(32-25)31-20-7-5-17-6-8-21(33(3)4)12-18(17)11-20;1-17(2)34-12-13-35-25-21(27)14-18(15-23(25)34)24-22(28)16-29-26(31-24)30-19-4-10-33(11-5-19)20-6-8-32(3)9-7-20;1-16(2)33-10-11-34-24-20(26)12-17(13-22(24)33)23-21(27)14-28-25(30-23)29-18-4-9-32(15-18)19-5-7-31(3)8-6-19;1-14(2)32-7-8-34-23-18(25)9-15(10-20(23)32)22-19(26)13-27-24(29-22)28-21-12-17-11-16(31(3)4)5-6-33(17)30-21;1-12(2)29-5-6-31-20-15(22)7-13(8-17(20)29)19-16(23)11-25-21(27-19)26-18-9-14-10-24-3-4-30(14)28-18;1-11(2)28-3-4-30-19-14(21)5-12(6-16(19)28)18-15(22)9-24-20(26-18)25-17-7-13-8-23-10-29(13)27-17/h6,8,12-16,20H,5,7,9-11H2,1-4H3,(H,30,31,32);14-17,19-20H,4-13H2,1-3H3,(H,29,30,31);12-14,16,18-19H,4-11,15H2,1-3H3,(H,28,29,30);5-6,9-14H,7-8H2,1-4H3,(H,27,28,29,30);7-9,11-12,24H,3-6,10H2,1-2H3,(H,25,26,27,28);5-7,9,11,23H,3-4,8,10H2,1-2H3,(H,24,25,26,27)
InChIKeyAWPVLLGLSDCMDV-UHFFFAOYSA-N
MW2745.17 g/mol
LogP23.26
Rot. Bonds28

About 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-amine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5-N,5-N-dimethylpyrazolo[1,5-a]pyridine-2,5-diamine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-7-N,7-N-dimethyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine

5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-amine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5-N,5-N-dimethylpyrazolo[1,5-a]pyridine-2,5-diamine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-7-N,7-N-dimethyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine (PubChem CID 163438595) has the molecular formula C143H170F12N38O6 and a molecular weight of 2745.17 g/mol. Its IUPAC name is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-amine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5-N,5-N-dimethylpyrazolo[1,5-a]pyridine-2,5-diamine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-7-N,7-N-dimethyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-amine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5-N,5-N-dimethylpyrazolo[1,5-a]pyridine-2,5-diamine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-7-N,7-N-dimethyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine
PubChem CID163438595
Molecular FormulaC143H170F12N38O6
Molecular Weight2745.17 g/mol
Exact Mass2743.40
IUPAC Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-amine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5-N,5-N-dimethylpyrazolo[1,5-a]pyridine-2,5-diamine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-7-N,7-N-dimethyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(NC4CCN(C5CCN(C)CC5)C4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(NC4CCN(C5CCN(C)CC5)CC4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(NC4CCc5ccc(N(C)C)cc5C4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4cc5cc(N(C)C)ccn5n4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4cc5n(n4)CCNC5)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4cc5n(n4)CNC5)ncc3F)cc21
InChIInChI=1S/C27H31F2N5O.C26H36F2N6O.C25H34F2N6O.C24H25F2N7O.C21H23F2N7O.C20H21F2N7O/c1-16(2)34-9-10-35-26-22(28)13-19(14-24(26)34)25-23(29)15-30-27(32-25)31-20-7-5-17-6-8-21(33(3)4)12-18(17)11-20;1-17(2)34-12-13-35-25-21(27)14-18(15-23(25)34)24-22(28)16-29-26(31-24)30-19-4-10-33(11-5-19)20-6-8-32(3)9-7-20;1-16(2)33-10-11-34-24-20(26)12-17(13-22(24)33)23-21(27)14-28-25(30-23)29-18-4-9-32(15-18)19-5-7-31(3)8-6-19;1-14(2)32-7-8-34-23-18(25)9-15(10-20(23)32)22-19(26)13-27-24(29-22)28-21-12-17-11-16(31(3)4)5-6-33(17)30-21;1-12(2)29-5-6-31-20-15(22)7-13(8-17(20)29)19-16(23)11-25-21(27-19)26-18-9-14-10-24-3-4-30(14)28-18;1-11(2)28-3-4-30-19-14(21)5-12(6-16(19)28)18-15(22)9-24-20(26-18)25-17-7-13-8-23-10-29(13)27-17/h6,8,12-16,20H,5,7,9-11H2,1-4H3,(H,30,31,32);14-17,19-20H,4-13H2,1-3H3,(H,29,30,31);12-14,16,18-19H,4-11,15H2,1-3H3,(H,28,29,30);5-6,9-14H,7-8H2,1-4H3,(H,27,28,29,30);7-9,11-12,24H,3-6,10H2,1-2H3,(H,25,26,27,28);5-7,9,11,23H,3-4,8,10H2,1-2H3,(H,24,25,26,27)
InChIKeyAWPVLLGLSDCMDV-UHFFFAOYSA-N
XLogP23.26
TPSA398.12 Ų
H-Bond Donors8
H-Bond Acceptors44
Rotatable Bonds28
Heavy Atoms199
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002745.17
LogP ≤ 523.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

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

Analyze 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-amine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5-N,5-N-dimethylpyrazolo[1,5-a]pyridine-2,5-diamine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-7-N,7-N-dimethyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-amine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5-N,5-N-dimethylpyrazolo[1,5-a]pyridine-2,5-diamine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-7-N,7-N-dimethyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine?
The IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-amine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5-N,5-N-dimethylpyrazolo[1,5-a]pyridine-2,5-diamine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-7-N,7-N-dimethyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine (CID 163438595) is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-amine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5-N,5-N-dimethylpyrazolo[1,5-a]pyridine-2,5-diamine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-7-N,7-N-dimethyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine.
What is the SMILES notation for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-amine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5-N,5-N-dimethylpyrazolo[1,5-a]pyridine-2,5-diamine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-7-N,7-N-dimethyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine?
The canonical SMILES for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-amine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5-N,5-N-dimethylpyrazolo[1,5-a]pyridine-2,5-diamine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-7-N,7-N-dimethyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine is CC(C)N1CCOc2c(F)cc(-c3nc(NC4CCN(C5CCN(C)CC5)C4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(NC4CCN(C5CCN(C)CC5)CC4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(NC4CCc5ccc(N(C)C)cc5C4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4cc5cc(N(C)C)ccn5n4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4cc5n(n4)CCNC5)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4cc5n(n4)CNC5)ncc3F)cc21.
What is the InChIKey of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-amine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5-N,5-N-dimethylpyrazolo[1,5-a]pyridine-2,5-diamine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-7-N,7-N-dimethyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine?
The InChIKey is AWPVLLGLSDCMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N5O.C26H36F2N6O.C25H34F2N6O.C24H25F2N7O.C21H23F2N7O.C20H21F2N7O/c1-16(2)34-9-10-35-26-22(28)13-19(14-24(26)34)25-23(29)15-30-27(32-25)31-20-7-5-17-6-8-21(33(3)4)12-18(17)11-20;1-17(2)34-12-13-35-25-21(27)14-18(15-23(25)34)24-22(28)16-29-26(31-24)30-19-4-10-33(11-5-19)20-6-8-32(3)9-7-20;1-16(2)33-10-11-34-24-20(26)12-17(13-22(24)33)23-21(27)14-28-25(30-23)29-18-4-9-32(15-18)19-5-7-31(3)8-6-19;1-14(2)32-7-8-34-23-18(25)9-15(10-20(23)32)22-19(26)13-27-24(29-22)28-21-12-17-11-16(31(3)4)5-6-33(17)30-21;1-12(2)29-5-6-31-20-15(22)7-13(8-17(20)29)19-16(23)11-25-21(27-19)26-18-9-14-10-24-3-4-30(14)28-18;1-11(2)28-3-4-30-19-14(21)5-12(6-16(19)28)18-15(22)9-24-20(26-18)25-17-7-13-8-23-10-29(13)27-17/h6,8,12-16,20H,5,7,9-11H2,1-4H3,(H,30,31,32);14-17,19-20H,4-13H2,1-3H3,(H,29,30,31);12-14,16,18-19H,4-11,15H2,1-3H3,(H,28,29,30);5-6,9-14H,7-8H2,1-4H3,(H,27,28,29,30);7-9,11-12,24H,3-6,10H2,1-2H3,(H,25,26,27,28);5-7,9,11,23H,3-4,8,10H2,1-2H3,(H,24,25,26,27).
What are the key properties of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-amine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5-N,5-N-dimethylpyrazolo[1,5-a]pyridine-2,5-diamine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-7-N,7-N-dimethyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine?
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-amine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5-N,5-N-dimethylpyrazolo[1,5-a]pyridine-2,5-diamine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-7-N,7-N-dimethyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine has a molecular weight of 2745.17 g/mol, XLogP of 23.26, 28 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5,6-dihydro-4H-imidazo[5,1-e]pyrazol-2-amine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5-N,5-N-dimethylpyrazolo[1,5-a]pyridine-2,5-diamine;2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-7-N,7-N-dimethyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine;N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine is sourced from PubChem (CID 163438595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).