(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,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-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-5-(6-methoxy-3-pyridinyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one

C92H97N19O5S2 — CID 160905052

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

(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,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-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-5-(6-methoxy-3-pyridinyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 160905052) has the molecular formula C92H97N19O5S2 and a molecular weight of 1613.05 g/mol. Its IUPAC name is (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,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-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-5-(6-methoxy-3-pyridinyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

• Compound Name: (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,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-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-5-(6-methoxy-3-pyridinyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
• PubChem CID: 160905052
• Molecular Formula: C92H97N19O5S2
• Molecular Weight: 1613.05 g/mol
• Exact Mass: 1611.74
• IUPAC Name: (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,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-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-5-(6-methoxy-3-pyridinyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
• SMILES: CC#Cc1cccc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)n(C)n2)c1.CC#Cc1cccc(-n2cc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3C3CC3)cn2)c1.CC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc(OC)nc3)c2)c1.CC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc(C(C)(C)C)cc3)c2)c1
• InChI: InChI=1S/C28H30N4OS.C24H23N5O2S.C21H23N5O.C19H21N5O/c1-7-8-18-13-20(16-30-15-18)21-14-23(34-17-21)28(5)24(25(33)32(6)26(29)31-28)19-9-11-22(12-10-19)27(2,3)4;1-5-6-15-9-17(12-26-11-15)18-10-19(32-14-18)24(2)21(22(30)29(3)23(25)28-24)16-7-8-20(31-4)27-13-16;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;1-5-7-13-8-6-9-14(10-13)15-11-16(24(4)22-15)19(2)12-17(25)23(3)18(20)21-19/h9-17,24H,1-6H3,(H2,29,31);7-14,21H,1-4H3,(H2,25,28);5,7-8,11-13,15,18H,9-10H2,1-3H3,(H2,22,24);6,8-11H,12H2,1-4H3,(H2,20,21)/t24-,28+;21?,24-;18-,21+;19-/m0100/s1
• InChIKey: SQAJIJSWMIVAGN-FVCZPBQNSA-N
• XLogP: 12.76
• TPSA: 318.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1613.05
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,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-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-5-(6-methoxy-3-pyridinyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one (CID 160905052) is (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,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-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-5-(6-methoxy-3-pyridinyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one.

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

The canonical SMILES for (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,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-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-5-(6-methoxy-3-pyridinyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one is CC#Cc1cccc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)n(C)n2)c1.CC#Cc1cccc(-n2cc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3C3CC3)cn2)c1.CC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc(OC)nc3)c2)c1.CC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc(C(C)(C)C)cc3)c2)c1.

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

The InChIKey is SQAJIJSWMIVAGN-FVCZPBQNSA-N. The full InChI is InChI=1S/C28H30N4OS.C24H23N5O2S.C21H23N5O.C19H21N5O/c1-7-8-18-13-20(16-30-15-18)21-14-23(34-17-21)28(5)24(25(33)32(6)26(29)31-28)19-9-11-22(12-10-19)27(2,3)4;1-5-6-15-9-17(12-26-11-15)18-10-19(32-14-18)24(2)21(22(30)29(3)23(25)28-24)16-7-8-20(31-4)27-13-16;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;1-5-7-13-8-6-9-14(10-13)15-11-16(24(4)22-15)19(2)12-17(25)23(3)18(20)21-19/h9-17,24H,1-6H3,(H2,29,31);7-14,21H,1-4H3,(H2,25,28);5,7-8,11-13,15,18H,9-10H2,1-3H3,(H2,22,24);6,8-11H,12H2,1-4H3,(H2,20,21)/t24-,28+;21?,24-;18-,21+;19-/m0100/s1.

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

(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,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-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-5-(6-methoxy-3-pyridinyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 1613.05 g/mol, XLogP of 12.76, 12 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,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-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-5-(6-methoxy-3-pyridinyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 160905052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).