N-methyl-N-(1-methylpiperidin-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-piperidin-1-ylmethanone

C58H79N11O6S2 — CID 123181599

About N-methyl-N-(1-methylpiperidin-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-piperidin-1-ylmethanone

N-methyl-N-(1-methylpiperidin-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-piperidin-1-ylmethanone (PubChem CID 123181599) has the molecular formula C58H79N11O6S2 and a molecular weight of 1090.47 g/mol. Its IUPAC name is N-methyl-N-(1-methylpiperidin-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: N-methyl-N-(1-methylpiperidin-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-piperidin-1-ylmethanone
• PubChem CID: 123181599
• Molecular Formula: C58H79N11O6S2
• Molecular Weight: 1090.47 g/mol
• Exact Mass: 1089.57
• IUPAC Name: N-methyl-N-(1-methylpiperidin-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-piperidin-1-ylmethanone
• SMILES: CN1CCC(N(C)C(=O)c2ccc(C3CCN(c4nc5c(c(NC6CCOCC6)n4)S(=O)CC5)CC3)cc2)CC1.O=C(c1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)N1CCCCC1
• InChI: InChI=1S/C30H42N6O3S.C28H37N5O3S/c1-34-14-9-25(10-15-34)35(2)29(37)23-5-3-21(4-6-23)22-7-16-36(17-8-22)30-32-26-13-20-40(38)27(26)28(33-30)31-24-11-18-39-19-12-24;34-27(32-13-2-1-3-14-32)22-6-4-20(5-7-22)21-8-15-33(16-9-21)28-30-24-12-19-37(35)25(24)26(31-28)29-23-10-17-36-18-11-23/h3-6,22,24-25H,7-20H2,1-2H3,(H,31,32,33);4-7,21,23H,1-3,8-19H2,(H,29,30,31)
• InChIKey: GJHUILGTTHIJDQ-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 178.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.47
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-piperidin-1-ylmethanone?

The IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-piperidin-1-ylmethanone (CID 123181599) is N-methyl-N-(1-methylpiperidin-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-piperidin-1-ylmethanone.

What is the SMILES notation for N-methyl-N-(1-methylpiperidin-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-piperidin-1-ylmethanone?

The canonical SMILES for N-methyl-N-(1-methylpiperidin-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-piperidin-1-ylmethanone is CN1CCC(N(C)C(=O)c2ccc(C3CCN(c4nc5c(c(NC6CCOCC6)n4)S(=O)CC5)CC3)cc2)CC1.O=C(c1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)N1CCCCC1.

What is the InChIKey of N-methyl-N-(1-methylpiperidin-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-piperidin-1-ylmethanone?

The InChIKey is GJHUILGTTHIJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O3S.C28H37N5O3S/c1-34-14-9-25(10-15-34)35(2)29(37)23-5-3-21(4-6-23)22-7-16-36(17-8-22)30-32-26-13-20-40(38)27(26)28(33-30)31-24-11-18-39-19-12-24;34-27(32-13-2-1-3-14-32)22-6-4-20(5-7-22)21-8-15-33(16-9-21)28-30-24-12-19-37(35)25(24)26(31-28)29-23-10-17-36-18-11-23/h3-6,22,24-25H,7-20H2,1-2H3,(H,31,32,33);4-7,21,23H,1-3,8-19H2,(H,29,30,31).

What are the key properties of N-methyl-N-(1-methylpiperidin-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-piperidin-1-ylmethanone?

N-methyl-N-(1-methylpiperidin-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 1090.47 g/mol, XLogP of 7.02, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-(1-methylpiperidin-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 123181599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).