(6S)-2-amino-6-[4-amino-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-5-(3-prop-1-ynylphenyl)pyrazol-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-nitro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-prop-1-ynylbenzonitrile

C94H96N24O7S3 — CID 159229640

About (6S)-2-amino-6-[4-amino-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-5-(3-prop-1-ynylphenyl)pyrazol-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-nitro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-prop-1-ynylbenzonitrile

(6S)-2-amino-6-[4-amino-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-5-(3-prop-1-ynylphenyl)pyrazol-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-nitro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-prop-1-ynylbenzonitrile (PubChem CID 159229640) has the molecular formula C94H96N24O7S3 and a molecular weight of 1770.16 g/mol. Its IUPAC name is (6S)-2-amino-6-[4-amino-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-5-(3-prop-1-ynylphenyl)pyrazol-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-nitro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-prop-1-ynylbenzonitrile.

Molecular Properties

• Compound Name: (6S)-2-amino-6-[4-amino-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-5-(3-prop-1-ynylphenyl)pyrazol-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-nitro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-prop-1-ynylbenzonitrile
• PubChem CID: 159229640
• Molecular Formula: C94H96N24O7S3
• Molecular Weight: 1770.16 g/mol
• Exact Mass: 1768.71
• IUPAC Name: (6S)-2-amino-6-[4-amino-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-5-(3-prop-1-ynylphenyl)pyrazol-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-nitro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-prop-1-ynylbenzonitrile
• SMILES: CC#Cc1cc(C#N)cc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.CC#Cc1cccc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)n(C)n2)c1.CC#Cc1cccc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)nn2C)c1.CC#Cc1cncc(-c2sc([C@]3(C)CC(=O)N(C)C(N)=N3)cc2N)c1.CC#Cc1cncc(-c2sc([C@]3(C)CC(=O)N(C)C(N)=N3)cc2[N+](=O)[O-])c1
• InChI: InChI=1S/C20H18N4OS.2C19H21N5O.C18H17N5O3S.C18H19N5OS/c1-4-5-13-6-14(11-21)8-15(7-13)16-9-17(26-12-16)20(2)10-18(25)24(3)19(22)23-20;1-5-7-13-8-6-9-14(10-13)15-11-16(22-24(15)4)19(2)12-17(25)23(3)18(20)21-19;1-5-7-13-8-6-9-14(10-13)15-11-16(24(4)22-15)19(2)12-17(25)23(3)18(20)21-19;1-4-5-11-6-12(10-20-9-11)16-13(23(25)26)7-14(27-16)18(2)8-15(24)22(3)17(19)21-18;1-4-5-11-6-12(10-21-9-11)16-13(19)7-14(25-16)18(2)8-15(24)23(3)17(20)22-18/h6-9,12H,10H2,1-3H3,(H2,22,23);2*6,8-11H,12H2,1-4H3,(H2,20,21);6-7,9-10H,8H2,1-3H3,(H2,19,21);6-7,9-10H,8,19H2,1-3H3,(H2,20,22)/t20-;2*19-;2*18-/m00000/s1
• InChIKey: KSSUCCILCHZNJA-LGSZEGOCSA-N
• XLogP: 11.39
• TPSA: 447.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 11
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1770.16
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[4-amino-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-5-(3-prop-1-ynylphenyl)pyrazol-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-nitro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-prop-1-ynylbenzonitrile?

The IUPAC name of (6S)-2-amino-6-[4-amino-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-5-(3-prop-1-ynylphenyl)pyrazol-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-nitro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-prop-1-ynylbenzonitrile (CID 159229640) is (6S)-2-amino-6-[4-amino-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-5-(3-prop-1-ynylphenyl)pyrazol-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-nitro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-prop-1-ynylbenzonitrile.

What is the SMILES notation for (6S)-2-amino-6-[4-amino-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-5-(3-prop-1-ynylphenyl)pyrazol-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-nitro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-prop-1-ynylbenzonitrile?

The canonical SMILES for (6S)-2-amino-6-[4-amino-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-5-(3-prop-1-ynylphenyl)pyrazol-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-nitro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-prop-1-ynylbenzonitrile is CC#Cc1cc(C#N)cc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.CC#Cc1cccc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)n(C)n2)c1.CC#Cc1cccc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)nn2C)c1.CC#Cc1cncc(-c2sc([C@]3(C)CC(=O)N(C)C(N)=N3)cc2N)c1.CC#Cc1cncc(-c2sc([C@]3(C)CC(=O)N(C)C(N)=N3)cc2[N+](=O)[O-])c1.

What is the InChIKey of (6S)-2-amino-6-[4-amino-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-5-(3-prop-1-ynylphenyl)pyrazol-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-nitro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-prop-1-ynylbenzonitrile?

The InChIKey is KSSUCCILCHZNJA-LGSZEGOCSA-N. The full InChI is InChI=1S/C20H18N4OS.2C19H21N5O.C18H17N5O3S.C18H19N5OS/c1-4-5-13-6-14(11-21)8-15(7-13)16-9-17(26-12-16)20(2)10-18(25)24(3)19(22)23-20;1-5-7-13-8-6-9-14(10-13)15-11-16(22-24(15)4)19(2)12-17(25)23(3)18(20)21-19;1-5-7-13-8-6-9-14(10-13)15-11-16(24(4)22-15)19(2)12-17(25)23(3)18(20)21-19;1-4-5-11-6-12(10-20-9-11)16-13(23(25)26)7-14(27-16)18(2)8-15(24)22(3)17(19)21-18;1-4-5-11-6-12(10-21-9-11)16-13(19)7-14(25-16)18(2)8-15(24)23(3)17(20)22-18/h6-9,12H,10H2,1-3H3,(H2,22,23);2*6,8-11H,12H2,1-4H3,(H2,20,21);6-7,9-10H,8H2,1-3H3,(H2,19,21);6-7,9-10H,8,19H2,1-3H3,(H2,20,22)/t20-;2*19-;2*18-/m00000/s1.

What are the key properties of (6S)-2-amino-6-[4-amino-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-5-(3-prop-1-ynylphenyl)pyrazol-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-nitro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-prop-1-ynylbenzonitrile?

(6S)-2-amino-6-[4-amino-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-5-(3-prop-1-ynylphenyl)pyrazol-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-nitro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-prop-1-ynylbenzonitrile has a molecular weight of 1770.16 g/mol, XLogP of 11.39, 11 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-amino-6-[4-amino-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-5-(3-prop-1-ynylphenyl)pyrazol-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-nitro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-prop-1-ynylbenzonitrile is sourced from PubChem (CID 159229640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).