(5S,6S)-2-amino-6-[2-(5-chloro-2-fluoro-3-pyridinyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(5-chloro-2-fluoro-3-pyridinyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(cyclopentylmethyl)indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-methylsulfanyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-N,N-dimethylbenzamide

C106H111Cl2F2N23O6S3 — CID 159524768

About (5S,6S)-2-amino-6-[2-(5-chloro-2-fluoro-3-pyridinyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(5-chloro-2-fluoro-3-pyridinyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(cyclopentylmethyl)indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-methylsulfanyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-N,N-dimethylbenzamide

(5S,6S)-2-amino-6-[2-(5-chloro-2-fluoro-3-pyridinyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(5-chloro-2-fluoro-3-pyridinyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(cyclopentylmethyl)indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-methylsulfanyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-N,N-dimethylbenzamide (PubChem CID 159524768) has the molecular formula C106H111Cl2F2N23O6S3 and a molecular weight of 2008.31 g/mol. Its IUPAC name is (5S,6S)-2-amino-6-[2-(5-chloro-2-fluoro-3-pyridinyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(5-chloro-2-fluoro-3-pyridinyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(cyclopentylmethyl)indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-methylsulfanyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: (5S,6S)-2-amino-6-[2-(5-chloro-2-fluoro-3-pyridinyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(5-chloro-2-fluoro-3-pyridinyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(cyclopentylmethyl)indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-methylsulfanyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-N,N-dimethylbenzamide
• PubChem CID: 159524768
• Molecular Formula: C106H111Cl2F2N23O6S3
• Molecular Weight: 2008.31 g/mol
• Exact Mass: 2005.76
• IUPAC Name: (5S,6S)-2-amino-6-[2-(5-chloro-2-fluoro-3-pyridinyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(5-chloro-2-fluoro-3-pyridinyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(cyclopentylmethyl)indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-methylsulfanyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1cccc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.CN1C(=O)C[C@@](C)(c2ccc3c(cnn3CC3CCCC3)c2)N=C1N.CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(-c3cc(Cl)cnc3F)c2)N=C1N.CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(-c3cc(Cl)cnc3F)c2)N=C1N.CSC1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2cccc(C#N)c2)cs1
• InChI: InChI=1S/2C25H23ClFN5O.C19H25N5O.C19H22N4O2S.C18H18N4OS2/c2*1-25(17-9-10-29-20(11-17)19-12-18(26)13-30-22(19)27)21(23(33)32(2)24(28)31-25)16-7-5-15(6-8-16)14-3-4-14;1-19(10-17(25)23(2)18(20)22-19)15-7-8-16-14(9-15)11-21-24(16)12-13-5-3-4-6-13;1-19(10-16(24)23(4)18(20)21-19)15-9-14(11-26-15)12-6-5-7-13(8-12)17(25)22(2)3;1-18(15(24-3)16(23)22(2)17(20)21-18)14-8-13(10-25-14)12-6-4-5-11(7-12)9-19/h2*5-14,21H,3-4H2,1-2H3,(H2,28,31);7-9,11,13H,3-6,10,12H2,1-2H3,(H2,20,22);5-9,11H,10H2,1-4H3,(H2,20,21);4-8,10,15H,1-3H3,(H2,20,21)/t21-,25+;21-,25-;2*19-;15?,18-/m01001/s1
• InChIKey: MCGBKDCDKBJGCI-LWNSHSNLSA-N
• XLogP: 17.35
• TPSA: 406.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2008.31
LogP ≤ 5	17.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-2-amino-6-[2-(5-chloro-2-fluoro-3-pyridinyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(5-chloro-2-fluoro-3-pyridinyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(cyclopentylmethyl)indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-methylsulfanyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-N,N-dimethylbenzamide?

The IUPAC name of (5S,6S)-2-amino-6-[2-(5-chloro-2-fluoro-3-pyridinyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(5-chloro-2-fluoro-3-pyridinyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(cyclopentylmethyl)indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-methylsulfanyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-N,N-dimethylbenzamide (CID 159524768) is (5S,6S)-2-amino-6-[2-(5-chloro-2-fluoro-3-pyridinyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(5-chloro-2-fluoro-3-pyridinyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(cyclopentylmethyl)indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-methylsulfanyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for (5S,6S)-2-amino-6-[2-(5-chloro-2-fluoro-3-pyridinyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(5-chloro-2-fluoro-3-pyridinyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(cyclopentylmethyl)indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-methylsulfanyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-N,N-dimethylbenzamide?

The canonical SMILES for (5S,6S)-2-amino-6-[2-(5-chloro-2-fluoro-3-pyridinyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(5-chloro-2-fluoro-3-pyridinyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(cyclopentylmethyl)indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-methylsulfanyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.CN1C(=O)C[C@@](C)(c2ccc3c(cnn3CC3CCCC3)c2)N=C1N.CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(-c3cc(Cl)cnc3F)c2)N=C1N.CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(-c3cc(Cl)cnc3F)c2)N=C1N.CSC1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2cccc(C#N)c2)cs1.

What is the InChIKey of (5S,6S)-2-amino-6-[2-(5-chloro-2-fluoro-3-pyridinyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(5-chloro-2-fluoro-3-pyridinyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(cyclopentylmethyl)indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-methylsulfanyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-N,N-dimethylbenzamide?

The InChIKey is MCGBKDCDKBJGCI-LWNSHSNLSA-N. The full InChI is InChI=1S/2C25H23ClFN5O.C19H25N5O.C19H22N4O2S.C18H18N4OS2/c2*1-25(17-9-10-29-20(11-17)19-12-18(26)13-30-22(19)27)21(23(33)32(2)24(28)31-25)16-7-5-15(6-8-16)14-3-4-14;1-19(10-17(25)23(2)18(20)22-19)15-7-8-16-14(9-15)11-21-24(16)12-13-5-3-4-6-13;1-19(10-16(24)23(4)18(20)21-19)15-9-14(11-26-15)12-6-5-7-13(8-12)17(25)22(2)3;1-18(15(24-3)16(23)22(2)17(20)21-18)14-8-13(10-25-14)12-6-4-5-11(7-12)9-19/h2*5-14,21H,3-4H2,1-2H3,(H2,28,31);7-9,11,13H,3-6,10,12H2,1-2H3,(H2,20,22);5-9,11H,10H2,1-4H3,(H2,20,21);4-8,10,15H,1-3H3,(H2,20,21)/t21-,25+;21-,25-;2*19-;15?,18-/m01001/s1.

What are the key properties of (5S,6S)-2-amino-6-[2-(5-chloro-2-fluoro-3-pyridinyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(5-chloro-2-fluoro-3-pyridinyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(cyclopentylmethyl)indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-methylsulfanyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-N,N-dimethylbenzamide?

(5S,6S)-2-amino-6-[2-(5-chloro-2-fluoro-3-pyridinyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(5-chloro-2-fluoro-3-pyridinyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(cyclopentylmethyl)indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-methylsulfanyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-N,N-dimethylbenzamide has a molecular weight of 2008.31 g/mol, XLogP of 17.35, 17 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S)-2-amino-6-[2-(5-chloro-2-fluoro-3-pyridinyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(5-chloro-2-fluoro-3-pyridinyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(cyclopentylmethyl)indazol-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-methylsulfanyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 159524768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).