3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(1H-pyrazol-4-yl)phenyl]imidazol-4-one;5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-piperidin-3-yl-5H-pyrimidin-4-one;benzyl 4-[(4S,5R)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate

C105H118N26O8S3 — CID 159392394

About 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(1H-pyrazol-4-yl)phenyl]imidazol-4-one;5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-piperidin-3-yl-5H-pyrimidin-4-one;benzyl 4-[(4S,5R)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate

3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(1H-pyrazol-4-yl)phenyl]imidazol-4-one;5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-piperidin-3-yl-5H-pyrimidin-4-one;benzyl 4-[(4S,5R)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 159392394) has the molecular formula C105H118N26O8S3 and a molecular weight of 1968.47 g/mol. Its IUPAC name is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(1H-pyrazol-4-yl)phenyl]imidazol-4-one;5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-piperidin-3-yl-5H-pyrimidin-4-one;benzyl 4-[(4S,5R)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(1H-pyrazol-4-yl)phenyl]imidazol-4-one;5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-piperidin-3-yl-5H-pyrimidin-4-one;benzyl 4-[(4S,5R)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate
• PubChem CID: 159392394
• Molecular Formula: C105H118N26O8S3
• Molecular Weight: 1968.47 g/mol
• Exact Mass: 1966.88
• IUPAC Name: 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(1H-pyrazol-4-yl)phenyl]imidazol-4-one;5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-piperidin-3-yl-5H-pyrimidin-4-one;benzyl 4-[(4S,5R)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate
• SMILES: CC(=O)N1CCC(CN2C(=O)C(C)(c3cccc(-c4cn[nH]c4)c3)N=C2N)CC1.CN1C(=O)C[C@@](C)(C2CCCNC2)N=C1N.CN1C(=O)[C@@H](c2ccc(C3(C#N)CCC3)cc2)[C@@](C)(c2ccc(C#N)s2)N=C1N.CN1C(=O)[C@H](C2CCN(C(=O)OCc3ccccc3)CC2)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C3(C#N)CCC3)cc2)[C@@](C)(c2ccc(C#N)s2)N=C1N
• InChI: InChI=1S/C29H30N6O3S.2C22H21N5OS.C21H26N6O2.C11H20N4O/c1-29(24-13-23(18-39-24)22-12-20(14-30)15-32-16-22)25(26(36)34(2)27(31)33-29)21-8-10-35(11-9-21)28(37)38-17-19-6-4-3-5-7-19;2*1-21(17-9-8-16(12-23)29-17)18(19(28)27(2)20(25)26-21)14-4-6-15(7-5-14)22(13-24)10-3-11-22;1-14(28)26-8-6-15(7-9-26)13-27-19(29)21(2,25-20(27)22)18-5-3-4-16(10-18)17-11-23-24-12-17;1-11(8-4-3-5-13-7-8)6-9(16)15(2)10(12)14-11/h3-7,12-13,15-16,18,21,25H,8-11,17H2,1-2H3,(H2,31,33);2*4-9,18H,3,10-11H2,1-2H3,(H2,25,26);3-5,10-12,15H,6-9,13H2,1-2H3,(H2,22,25)(H,23,24);8,13H,3-7H2,1-2H3,(H2,12,14)/t25-,29+;18-,21+;18-,21-;;8?,11-/m001.0/s1
• InChIKey: LMGZQFSAHYUBDN-NSYGZCOOSA-N
• XLogP: 12.68
• TPSA: 515.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1968.47
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(1H-pyrazol-4-yl)phenyl]imidazol-4-one;5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-piperidin-3-yl-5H-pyrimidin-4-one;benzyl 4-[(4S,5R)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate?

The IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(1H-pyrazol-4-yl)phenyl]imidazol-4-one;5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-piperidin-3-yl-5H-pyrimidin-4-one;benzyl 4-[(4S,5R)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate (CID 159392394) is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(1H-pyrazol-4-yl)phenyl]imidazol-4-one;5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-piperidin-3-yl-5H-pyrimidin-4-one;benzyl 4-[(4S,5R)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(1H-pyrazol-4-yl)phenyl]imidazol-4-one;5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-piperidin-3-yl-5H-pyrimidin-4-one;benzyl 4-[(4S,5R)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate?

The canonical SMILES for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(1H-pyrazol-4-yl)phenyl]imidazol-4-one;5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-piperidin-3-yl-5H-pyrimidin-4-one;benzyl 4-[(4S,5R)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate is CC(=O)N1CCC(CN2C(=O)C(C)(c3cccc(-c4cn[nH]c4)c3)N=C2N)CC1.CN1C(=O)C[C@@](C)(C2CCCNC2)N=C1N.CN1C(=O)[C@@H](c2ccc(C3(C#N)CCC3)cc2)[C@@](C)(c2ccc(C#N)s2)N=C1N.CN1C(=O)[C@H](C2CCN(C(=O)OCc3ccccc3)CC2)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C3(C#N)CCC3)cc2)[C@@](C)(c2ccc(C#N)s2)N=C1N.

What is the InChIKey of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(1H-pyrazol-4-yl)phenyl]imidazol-4-one;5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-piperidin-3-yl-5H-pyrimidin-4-one;benzyl 4-[(4S,5R)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate?

The InChIKey is LMGZQFSAHYUBDN-NSYGZCOOSA-N. The full InChI is InChI=1S/C29H30N6O3S.2C22H21N5OS.C21H26N6O2.C11H20N4O/c1-29(24-13-23(18-39-24)22-12-20(14-30)15-32-16-22)25(26(36)34(2)27(31)33-29)21-8-10-35(11-9-21)28(37)38-17-19-6-4-3-5-7-19;2*1-21(17-9-8-16(12-23)29-17)18(19(28)27(2)20(25)26-21)14-4-6-15(7-5-14)22(13-24)10-3-11-22;1-14(28)26-8-6-15(7-9-26)13-27-19(29)21(2,25-20(27)22)18-5-3-4-16(10-18)17-11-23-24-12-17;1-11(8-4-3-5-13-7-8)6-9(16)15(2)10(12)14-11/h3-7,12-13,15-16,18,21,25H,8-11,17H2,1-2H3,(H2,31,33);2*4-9,18H,3,10-11H2,1-2H3,(H2,25,26);3-5,10-12,15H,6-9,13H2,1-2H3,(H2,22,25)(H,23,24);8,13H,3-7H2,1-2H3,(H2,12,14)/t25-,29+;18-,21+;18-,21-;;8?,11-/m001.0/s1.

What are the key properties of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(1H-pyrazol-4-yl)phenyl]imidazol-4-one;5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-piperidin-3-yl-5H-pyrimidin-4-one;benzyl 4-[(4S,5R)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate?

3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(1H-pyrazol-4-yl)phenyl]imidazol-4-one;5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-piperidin-3-yl-5H-pyrimidin-4-one;benzyl 4-[(4S,5R)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 1968.47 g/mol, XLogP of 12.68, 16 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(1H-pyrazol-4-yl)phenyl]imidazol-4-one;5-[(4S,5S)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-piperidin-3-yl-5H-pyrimidin-4-one;benzyl 4-[(4S,5R)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 159392394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).