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]benzamide;(5S)-5-[[2-[4-methoxy-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one

C54H70N12O6S2 — CID 123432272

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]benzamide;(5S)-5-[[2-[4-methoxy-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-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]benzamide;(5S)-5-[[2-[4-methoxy-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (PubChem CID 123432272) has the molecular formula C54H70N12O6S2 and a molecular weight of 1047.37 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]benzamide;(5S)-5-[[2-[4-methoxy-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-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]benzamide;(5S)-5-[[2-[4-methoxy-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• PubChem CID: 123432272
• Molecular Formula: C54H70N12O6S2
• Molecular Weight: 1047.37 g/mol
• Exact Mass: 1046.50
• 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]benzamide;(5S)-5-[[2-[4-methoxy-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• SMILES: COC1(c2ccc(C)cc2)CCN(c2nc3c(c(N[C@H]4CCC(=O)N(C)C4)n2)S(=O)CC3)CC1.Cc1nn(C)cc1CNC(=O)c1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1
• InChI: InChI=1S/C29H37N7O3S.C25H33N5O3S/c1-19-23(18-35(2)34-19)17-30-28(37)22-5-3-20(4-6-22)21-7-12-36(13-8-21)29-32-25-11-16-40(38)26(25)27(33-29)31-24-9-14-39-15-10-24;1-17-4-6-18(7-5-17)25(33-3)11-13-30(14-12-25)24-27-20-10-15-34(32)22(20)23(28-24)26-19-8-9-21(31)29(2)16-19/h3-6,18,21,24H,7-17H2,1-2H3,(H,30,37)(H,31,32,33);4-7,19H,8-16H2,1-3H3,(H,26,27,28)/t;19-,34?/m.0/s1
• InChIKey: BLGZVXMPBDDGSV-DFANCIICSA-N
• XLogP: 5.71
• TPSA: 201.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.37
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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]benzamide;(5S)-5-[[2-[4-methoxy-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-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]benzamide;(5S)-5-[[2-[4-methoxy-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (CID 123432272) 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]benzamide;(5S)-5-[[2-[4-methoxy-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-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]benzamide;(5S)-5-[[2-[4-methoxy-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-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]benzamide;(5S)-5-[[2-[4-methoxy-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is COC1(c2ccc(C)cc2)CCN(c2nc3c(c(N[C@H]4CCC(=O)N(C)C4)n2)S(=O)CC3)CC1.Cc1nn(C)cc1CNC(=O)c1ccc(C2CCN(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]benzamide;(5S)-5-[[2-[4-methoxy-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?

The InChIKey is BLGZVXMPBDDGSV-DFANCIICSA-N. The full InChI is InChI=1S/C29H37N7O3S.C25H33N5O3S/c1-19-23(18-35(2)34-19)17-30-28(37)22-5-3-20(4-6-22)21-7-12-36(13-8-21)29-32-25-11-16-40(38)26(25)27(33-29)31-24-9-14-39-15-10-24;1-17-4-6-18(7-5-17)25(33-3)11-13-30(14-12-25)24-27-20-10-15-34(32)22(20)23(28-24)26-19-8-9-21(31)29(2)16-19/h3-6,18,21,24H,7-17H2,1-2H3,(H,30,37)(H,31,32,33);4-7,19H,8-16H2,1-3H3,(H,26,27,28)/t;19-,34?/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]benzamide;(5S)-5-[[2-[4-methoxy-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-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]benzamide;(5S)-5-[[2-[4-methoxy-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one has a molecular weight of 1047.37 g/mol, XLogP of 5.71, 12 rotatable bonds, 3 hydrogen bond donors, and 16 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]benzamide;(5S)-5-[[2-[4-methoxy-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is sourced from PubChem (CID 123432272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).