(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)-1,3-thiazol-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-methylsulfanyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one

C84H83FN16O4S4 — CID 158041153

About (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)-1,3-thiazol-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-methylsulfanyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one

(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)-1,3-thiazol-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-methylsulfanyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one (PubChem CID 158041153) has the molecular formula C84H83FN16O4S4 and a molecular weight of 1527.96 g/mol. Its IUPAC name is (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)-1,3-thiazol-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-methylsulfanyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one.

Molecular Properties

• Compound Name: (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)-1,3-thiazol-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-methylsulfanyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one
• PubChem CID: 158041153
• Molecular Formula: C84H83FN16O4S4
• Molecular Weight: 1527.96 g/mol
• Exact Mass: 1526.57
• IUPAC Name: (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)-1,3-thiazol-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-methylsulfanyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one
• SMILES: CC#Cc1cccc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)n2)c1.CC#Cc1cncc(-c2cc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc(C4CC4)cc3)ccn2)c1.CC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3F)c2)c1.[H]/N=C1/C[C@](C)(c2cc(-c3cncc(C#CC)c3)cs2)C(SC)C(=O)N1C
• InChI: InChI=1S/C28H27N5O.C20H21N3OS2.C18H17FN4OS.C18H18N4OS/c1-4-5-18-14-22(17-30-16-18)24-15-23(12-13-31-24)28(2)25(26(34)33(3)27(29)32-28)21-10-8-20(9-11-21)19-6-7-19;1-5-6-13-7-14(11-22-10-13)15-8-16(26-12-15)20(2)9-17(21)23(3)19(24)18(20)25-4;1-4-5-11-6-12(9-21-8-11)13-7-14(25-10-13)18(2)15(19)16(24)23(3)17(20)22-18;1-4-6-12-7-5-8-13(9-12)14-11-24-16(20-14)18(2)10-15(23)22(3)17(19)21-18/h8-17,19,25H,6-7H2,1-3H3,(H2,29,32);7-8,10-12,18,21H,9H2,1-4H3;6-10,15H,1-3H3,(H2,20,22);5,7-9,11H,10H2,1-3H3,(H2,19,21)/b;21-17-;;/t25-,28+;18?,20-;15-,18+;18-/m0100/s1
• InChIKey: FIJDUEQYDXAOGN-UWUPPVOBSA-N
• XLogP: 13.28
• TPSA: 284.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1527.96
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)-1,3-thiazol-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-methylsulfanyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one?

The IUPAC name of (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)-1,3-thiazol-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-methylsulfanyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one (CID 158041153) is (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)-1,3-thiazol-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-methylsulfanyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one.

What is the SMILES notation for (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)-1,3-thiazol-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-methylsulfanyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one?

The canonical SMILES for (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)-1,3-thiazol-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-methylsulfanyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one is CC#Cc1cccc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)n2)c1.CC#Cc1cncc(-c2cc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc(C4CC4)cc3)ccn2)c1.CC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3F)c2)c1.[H]/N=C1/C[C@](C)(c2cc(-c3cncc(C#CC)c3)cs2)C(SC)C(=O)N1C.

What is the InChIKey of (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)-1,3-thiazol-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-methylsulfanyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one?

The InChIKey is FIJDUEQYDXAOGN-UWUPPVOBSA-N. The full InChI is InChI=1S/C28H27N5O.C20H21N3OS2.C18H17FN4OS.C18H18N4OS/c1-4-5-18-14-22(17-30-16-18)24-15-23(12-13-31-24)28(2)25(26(34)33(3)27(29)32-28)21-10-8-20(9-11-21)19-6-7-19;1-5-6-13-7-14(11-22-10-13)15-8-16(26-12-15)20(2)9-17(21)23(3)19(24)18(20)25-4;1-4-5-11-6-12(9-21-8-11)13-7-14(25-10-13)18(2)15(19)16(24)23(3)17(20)22-18;1-4-6-12-7-5-8-13(9-12)14-11-24-16(20-14)18(2)10-15(23)22(3)17(19)21-18/h8-17,19,25H,6-7H2,1-3H3,(H2,29,32);7-8,10-12,18,21H,9H2,1-4H3;6-10,15H,1-3H3,(H2,20,22);5,7-9,11H,10H2,1-3H3,(H2,19,21)/b;21-17-;;/t25-,28+;18?,20-;15-,18+;18-/m0100/s1.

What are the key properties of (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)-1,3-thiazol-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-methylsulfanyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one?

(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)-1,3-thiazol-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-methylsulfanyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one has a molecular weight of 1527.96 g/mol, XLogP of 13.28, 11 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)-1,3-thiazol-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(4S)-6-imino-1,4-dimethyl-3-methylsulfanyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one is sourced from PubChem (CID 158041153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).