(5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5-(3,4,5-trimethoxyphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(5-ethynyl-3-pyridinyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C91H94N18O7S3 — CID 157128054

About (5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5-(3,4,5-trimethoxyphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(5-ethynyl-3-pyridinyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

(5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5-(3,4,5-trimethoxyphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(5-ethynyl-3-pyridinyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 157128054) has the molecular formula C91H94N18O7S3 and a molecular weight of 1648.07 g/mol. Its IUPAC name is (5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5-(3,4,5-trimethoxyphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(5-ethynyl-3-pyridinyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

• Compound Name: (5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5-(3,4,5-trimethoxyphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(5-ethynyl-3-pyridinyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
• PubChem CID: 157128054
• Molecular Formula: C91H94N18O7S3
• Molecular Weight: 1648.07 g/mol
• Exact Mass: 1646.67
• IUPAC Name: (5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5-(3,4,5-trimethoxyphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(5-ethynyl-3-pyridinyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
• SMILES: C#Cc1cncc(-c2cnc([C@]3(C)CC(=O)N(C)C(N)=N3)s2)c1.CC#Cc1cccc(-n2cc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3C3CC3)cn2)c1.CC#Cc1cncc(-c2ccc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc(C(C)C)cc3)s2)c1.CC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3c3cc(OC)c(OC)c(OC)c3)c2)c1
• InChI: InChI=1S/C27H28N4O4S.C27H28N4OS.C21H23N5O.C16H15N5OS/c1-7-8-16-9-18(14-29-13-16)19-12-22(36-15-19)27(2)23(25(32)31(3)26(28)30-27)17-10-20(33-4)24(35-6)21(11-17)34-5;1-6-7-18-14-21(16-29-15-18)22-12-13-23(33-22)27(4)24(25(32)31(5)26(28)30-27)20-10-8-19(9-11-20)17(2)3;1-4-6-14-7-5-8-17(11-14)26-13-16(12-23-26)21(2)18(15-9-10-15)19(27)25(3)20(22)24-21;1-4-10-5-11(8-18-7-10)12-9-19-14(23-12)16(2)6-13(22)21(3)15(17)20-16/h9-15,23H,1-6H3,(H2,28,30);8-17,24H,1-5H3,(H2,28,30);5,7-8,11-13,15,18H,9-10H2,1-3H3,(H2,22,24);1,5,7-9H,6H2,2-3H3,(H2,17,20)/t23?,27-;24?,27-;18-,21-;16-/m1110/s1
• InChIKey: AISSPXSTUWAPAJ-GCJRSKGASA-N
• XLogP: 12.93
• TPSA: 331.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1648.07
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5-(3,4,5-trimethoxyphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(5-ethynyl-3-pyridinyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?

The IUPAC name of (5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5-(3,4,5-trimethoxyphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(5-ethynyl-3-pyridinyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 157128054) is (5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5-(3,4,5-trimethoxyphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(5-ethynyl-3-pyridinyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

What is the SMILES notation for (5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5-(3,4,5-trimethoxyphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(5-ethynyl-3-pyridinyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?

The canonical SMILES for (5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5-(3,4,5-trimethoxyphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(5-ethynyl-3-pyridinyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is C#Cc1cncc(-c2cnc([C@]3(C)CC(=O)N(C)C(N)=N3)s2)c1.CC#Cc1cccc(-n2cc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3C3CC3)cn2)c1.CC#Cc1cncc(-c2ccc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc(C(C)C)cc3)s2)c1.CC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3c3cc(OC)c(OC)c(OC)c3)c2)c1.

What is the InChIKey of (5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5-(3,4,5-trimethoxyphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(5-ethynyl-3-pyridinyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?

The InChIKey is AISSPXSTUWAPAJ-GCJRSKGASA-N. The full InChI is InChI=1S/C27H28N4O4S.C27H28N4OS.C21H23N5O.C16H15N5OS/c1-7-8-16-9-18(14-29-13-16)19-12-22(36-15-19)27(2)23(25(32)31(3)26(28)30-27)17-10-20(33-4)24(35-6)21(11-17)34-5;1-6-7-18-14-21(16-29-15-18)22-12-13-23(33-22)27(4)24(25(32)31(5)26(28)30-27)20-10-8-19(9-11-20)17(2)3;1-4-6-14-7-5-8-17(11-14)26-13-16(12-23-26)21(2)18(15-9-10-15)19(27)25(3)20(22)24-21;1-4-10-5-11(8-18-7-10)12-9-19-14(23-12)16(2)6-13(22)21(3)15(17)20-16/h9-15,23H,1-6H3,(H2,28,30);8-17,24H,1-5H3,(H2,28,30);5,7-8,11-13,15,18H,9-10H2,1-3H3,(H2,22,24);1,5,7-9H,6H2,2-3H3,(H2,17,20)/t23?,27-;24?,27-;18-,21-;16-/m1110/s1.

What are the key properties of (5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5-(3,4,5-trimethoxyphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(5-ethynyl-3-pyridinyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?

(5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5-(3,4,5-trimethoxyphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(5-ethynyl-3-pyridinyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 1648.07 g/mol, XLogP of 12.93, 15 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[1-(3-prop-1-ynylphenyl)pyrazol-4-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5-(3,4,5-trimethoxyphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[5-(5-ethynyl-3-pyridinyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 157128054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).