(6S)-2-amino-2'-bromo-3-methylspiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-phenylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[3-(4-methylpiperazin-1-yl)propyl]-5,5-diphenylimidazol-4-one

C124H134BrN25O7S — CID 159534455

IUPAC(6S)-2-amino-2'-bromo-3-methylspiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-phenylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[3-(4-methylpiperazin-1-yl)propyl]-5,5-diphenylimidazol-4-one
SMILESCN1C(=O)C[C@@](C)(c2ccc3ncc(-c4ccccc4)n3c2)N=C1N.CN1C(=O)C[C@]2(CCCc3sc(Br)cc32)N=C1N.CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cccc(-c3cccnc3)c2)N=C1N.CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cccc(-c3cccnc3)c2)N=C1N.CN1CCN(CCCN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)CC1.COc1cccc(-c2cncc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1
InChIInChI=1S/2C26H26N4O.C23H29N5O.C19H19N5O.C18H20N4O2.C12H14BrN3OS/c2*1-26(22-7-3-5-20(15-22)21-6-4-14-28-16-21)23(24(31)30(2)25(27)29-26)19-12-10-18(11-13-19)17-8-9-17;1-26-15-17-27(18-16-26)13-8-14-28-21(29)23(25-22(28)24,19-9-4-2-5-10-19)20-11-6-3-7-12-20;1-19(10-17(25)23(2)18(20)22-19)14-8-9-16-21-11-15(24(16)12-14)13-6-4-3-5-7-13;1-18(9-16(23)22(2)17(19)21-18)14-7-13(10-20-11-14)12-5-4-6-15(8-12)24-3;1-16-10(17)6-12(15-11(16)14)4-2-3-8-7(12)5-9(13)18-8/h2*3-7,10-17,23H,8-9H2,1-2H3,(H2,27,29);2-7,9-12H,8,13-18H2,1H3,(H2,24,25);3-9,11-12H,10H2,1-2H3,(H2,20,22);4-8,10-11H,9H2,1-3H3,(H2,19,21);5H,2-4,6H2,1H3,(H2,14,15)/t23-,26+;23-,26-;;19-;18-;12-/m01.000/s1
InChIKeyMDKKAXGYNCQMRG-QHDZCVTDSA-N
MW2198.57 g/mol
LogP17.31
Rot. Bonds19

About (6S)-2-amino-2'-bromo-3-methylspiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-phenylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[3-(4-methylpiperazin-1-yl)propyl]-5,5-diphenylimidazol-4-one

(6S)-2-amino-2'-bromo-3-methylspiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-phenylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[3-(4-methylpiperazin-1-yl)propyl]-5,5-diphenylimidazol-4-one (PubChem CID 159534455) has the molecular formula C124H134BrN25O7S and a molecular weight of 2198.57 g/mol. Its IUPAC name is (6S)-2-amino-2'-bromo-3-methylspiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-phenylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[3-(4-methylpiperazin-1-yl)propyl]-5,5-diphenylimidazol-4-one.

Molecular Properties

Compound Name(6S)-2-amino-2'-bromo-3-methylspiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-phenylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[3-(4-methylpiperazin-1-yl)propyl]-5,5-diphenylimidazol-4-one
PubChem CID159534455
Molecular FormulaC124H134BrN25O7S
Molecular Weight2198.57 g/mol
Exact Mass2195.98
IUPAC Name(6S)-2-amino-2'-bromo-3-methylspiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-phenylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[3-(4-methylpiperazin-1-yl)propyl]-5,5-diphenylimidazol-4-one
SMILESCN1C(=O)C[C@@](C)(c2ccc3ncc(-c4ccccc4)n3c2)N=C1N.CN1C(=O)C[C@]2(CCCc3sc(Br)cc32)N=C1N.CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cccc(-c3cccnc3)c2)N=C1N.CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cccc(-c3cccnc3)c2)N=C1N.CN1CCN(CCCN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)CC1.COc1cccc(-c2cncc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1
InChIInChI=1S/2C26H26N4O.C23H29N5O.C19H19N5O.C18H20N4O2.C12H14BrN3OS/c2*1-26(22-7-3-5-20(15-22)21-6-4-14-28-16-21)23(24(31)30(2)25(27)29-26)19-12-10-18(11-13-19)17-8-9-17;1-26-15-17-27(18-16-26)13-8-14-28-21(29)23(25-22(28)24,19-9-4-2-5-10-19)20-11-6-3-7-12-20;1-19(10-17(25)23(2)18(20)22-19)14-8-9-16-21-11-15(24(16)12-14)13-6-4-3-5-7-13;1-18(9-16(23)22(2)17(19)21-18)14-7-13(10-20-11-14)12-5-4-6-15(8-12)24-3;1-16-10(17)6-12(15-11(16)14)4-2-3-8-7(12)5-9(13)18-8/h2*3-7,10-17,23H,8-9H2,1-2H3,(H2,27,29);2-7,9-12H,8,13-18H2,1H3,(H2,24,25);3-9,11-12H,10H2,1-2H3,(H2,20,22);4-8,10-11H,9H2,1-3H3,(H2,19,21);5H,2-4,6H2,1H3,(H2,14,15)/t23-,26+;23-,26-;;19-;18-;12-/m01.000/s1
InChIKeyMDKKAXGYNCQMRG-QHDZCVTDSA-N
XLogP17.31
TPSA423.82 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds19
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002198.57
LogP ≤ 517.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Analyze (6S)-2-amino-2'-bromo-3-methylspiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-phenylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[3-(4-methylpiperazin-1-yl)propyl]-5,5-diphenylimidazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-2'-bromo-3-methylspiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-phenylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[3-(4-methylpiperazin-1-yl)propyl]-5,5-diphenylimidazol-4-one?
The IUPAC name of (6S)-2-amino-2'-bromo-3-methylspiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-phenylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[3-(4-methylpiperazin-1-yl)propyl]-5,5-diphenylimidazol-4-one (CID 159534455) is (6S)-2-amino-2'-bromo-3-methylspiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-phenylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[3-(4-methylpiperazin-1-yl)propyl]-5,5-diphenylimidazol-4-one.
What is the SMILES notation for (6S)-2-amino-2'-bromo-3-methylspiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-phenylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[3-(4-methylpiperazin-1-yl)propyl]-5,5-diphenylimidazol-4-one?
The canonical SMILES for (6S)-2-amino-2'-bromo-3-methylspiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-phenylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[3-(4-methylpiperazin-1-yl)propyl]-5,5-diphenylimidazol-4-one is CN1C(=O)C[C@@](C)(c2ccc3ncc(-c4ccccc4)n3c2)N=C1N.CN1C(=O)C[C@]2(CCCc3sc(Br)cc32)N=C1N.CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cccc(-c3cccnc3)c2)N=C1N.CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cccc(-c3cccnc3)c2)N=C1N.CN1CCN(CCCN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)CC1.COc1cccc(-c2cncc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.
What is the InChIKey of (6S)-2-amino-2'-bromo-3-methylspiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-phenylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[3-(4-methylpiperazin-1-yl)propyl]-5,5-diphenylimidazol-4-one?
The InChIKey is MDKKAXGYNCQMRG-QHDZCVTDSA-N. The full InChI is InChI=1S/2C26H26N4O.C23H29N5O.C19H19N5O.C18H20N4O2.C12H14BrN3OS/c2*1-26(22-7-3-5-20(15-22)21-6-4-14-28-16-21)23(24(31)30(2)25(27)29-26)19-12-10-18(11-13-19)17-8-9-17;1-26-15-17-27(18-16-26)13-8-14-28-21(29)23(25-22(28)24,19-9-4-2-5-10-19)20-11-6-3-7-12-20;1-19(10-17(25)23(2)18(20)22-19)14-8-9-16-21-11-15(24(16)12-14)13-6-4-3-5-7-13;1-18(9-16(23)22(2)17(19)21-18)14-7-13(10-20-11-14)12-5-4-6-15(8-12)24-3;1-16-10(17)6-12(15-11(16)14)4-2-3-8-7(12)5-9(13)18-8/h2*3-7,10-17,23H,8-9H2,1-2H3,(H2,27,29);2-7,9-12H,8,13-18H2,1H3,(H2,24,25);3-9,11-12H,10H2,1-2H3,(H2,20,22);4-8,10-11H,9H2,1-3H3,(H2,19,21);5H,2-4,6H2,1H3,(H2,14,15)/t23-,26+;23-,26-;;19-;18-;12-/m01.000/s1.
What are the key properties of (6S)-2-amino-2'-bromo-3-methylspiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-phenylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[3-(4-methylpiperazin-1-yl)propyl]-5,5-diphenylimidazol-4-one?
(6S)-2-amino-2'-bromo-3-methylspiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-phenylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[3-(4-methylpiperazin-1-yl)propyl]-5,5-diphenylimidazol-4-one has a molecular weight of 2198.57 g/mol, XLogP of 17.31, 19 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-2'-bromo-3-methylspiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-phenylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(3-methoxyphenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[3-(4-methylpiperazin-1-yl)propyl]-5,5-diphenylimidazol-4-one is sourced from PubChem (CID 159534455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).