N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;(5S)-1-methyl-5-[[5-oxo-2-(4-phenoxypiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one

C52H66N12O7S2 — CID 123895060

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;(5S)-1-methyl-5-[[5-oxo-2-(4-phenoxypiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one

N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;(5S)-1-methyl-5-[[5-oxo-2-(4-phenoxypiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one (PubChem CID 123895060) has the molecular formula C52H66N12O7S2 and a molecular weight of 1035.31 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;(5S)-1-methyl-5-[[5-oxo-2-(4-phenoxypiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one.

Molecular Properties

• Compound Name: N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;(5S)-1-methyl-5-[[5-oxo-2-(4-phenoxypiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one
• PubChem CID: 123895060
• Molecular Formula: C52H66N12O7S2
• Molecular Weight: 1035.31 g/mol
• Exact Mass: 1034.46
• IUPAC Name: N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;(5S)-1-methyl-5-[[5-oxo-2-(4-phenoxypiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one
• SMILES: CN1C[C@@H](Nc2nc(N3CCC(Oc4ccccc4)CC3)nc3c2S(=O)CC3)CCC1=O.Cc1nn(C)cc1CNC(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1
• InChI: InChI=1S/C29H37N7O4S.C23H29N5O3S/c1-19-21(18-35(2)34-19)17-30-28(37)20-3-5-23(6-4-20)40-24-7-12-36(13-8-24)29-32-25-11-16-41(38)26(25)27(33-29)31-22-9-14-39-15-10-22;1-27-15-16(7-8-20(27)29)24-22-21-19(11-14-32(21)30)25-23(26-22)28-12-9-18(10-13-28)31-17-5-3-2-4-6-17/h3-6,18,22,24H,7-17H2,1-2H3,(H,30,37)(H,31,32,33);2-6,16,18H,7-15H2,1H3,(H,24,25,26)/t;16-,32?/m.0/s1
• InChIKey: ZPCBKTPXNUUNNX-GHXMISHMSA-N
• XLogP: 4.97
• TPSA: 211.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.31
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;(5S)-1-methyl-5-[[5-oxo-2-(4-phenoxypiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one?

The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;(5S)-1-methyl-5-[[5-oxo-2-(4-phenoxypiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one (CID 123895060) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;(5S)-1-methyl-5-[[5-oxo-2-(4-phenoxypiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one.

What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;(5S)-1-methyl-5-[[5-oxo-2-(4-phenoxypiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one?

The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;(5S)-1-methyl-5-[[5-oxo-2-(4-phenoxypiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one is CN1C[C@@H](Nc2nc(N3CCC(Oc4ccccc4)CC3)nc3c2S(=O)CC3)CCC1=O.Cc1nn(C)cc1CNC(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1.

What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;(5S)-1-methyl-5-[[5-oxo-2-(4-phenoxypiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one?

The InChIKey is ZPCBKTPXNUUNNX-GHXMISHMSA-N. The full InChI is InChI=1S/C29H37N7O4S.C23H29N5O3S/c1-19-21(18-35(2)34-19)17-30-28(37)20-3-5-23(6-4-20)40-24-7-12-36(13-8-24)29-32-25-11-16-41(38)26(25)27(33-29)31-22-9-14-39-15-10-22;1-27-15-16(7-8-20(27)29)24-22-21-19(11-14-32(21)30)25-23(26-22)28-12-9-18(10-13-28)31-17-5-3-2-4-6-17/h3-6,18,22,24H,7-17H2,1-2H3,(H,30,37)(H,31,32,33);2-6,16,18H,7-15H2,1H3,(H,24,25,26)/t;16-,32?/m.0/s1.

What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;(5S)-1-methyl-5-[[5-oxo-2-(4-phenoxypiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one?

N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;(5S)-1-methyl-5-[[5-oxo-2-(4-phenoxypiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one has a molecular weight of 1035.31 g/mol, XLogP of 4.97, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;(5S)-1-methyl-5-[[5-oxo-2-(4-phenoxypiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one is sourced from PubChem (CID 123895060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).