N-cyclopropyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;2-[4-[4-[1-[methyl(oxan-4-yl)amino]ethenyl]phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C61H82N10O9S2 — CID 123467103

About N-cyclopropyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;2-[4-[4-[1-[methyl(oxan-4-yl)amino]ethenyl]phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

N-cyclopropyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;2-[4-[4-[1-[methyl(oxan-4-yl)amino]ethenyl]phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 123467103) has the molecular formula C61H82N10O9S2 and a molecular weight of 1163.52 g/mol. Its IUPAC name is N-cyclopropyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;2-[4-[4-[1-[methyl(oxan-4-yl)amino]ethenyl]phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-cyclopropyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;2-[4-[4-[1-[methyl(oxan-4-yl)amino]ethenyl]phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 123467103
• Molecular Formula: C61H82N10O9S2
• Molecular Weight: 1163.52 g/mol
• Exact Mass: 1162.57
• IUPAC Name: N-cyclopropyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;2-[4-[4-[1-[methyl(oxan-4-yl)amino]ethenyl]phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
• SMILES: C=C(c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)N(C)C1CCOCC1.O=C(c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)N(C1CCOCC1)C1CC1
• InChI: InChI=1S/C31H41N5O5S.C30H41N5O4S/c37-30(36(23-3-4-23)24-11-18-40-19-12-24)21-1-5-25(6-2-21)41-26-7-14-35(15-8-26)31-33-27-13-20-42(38)28(27)29(34-31)32-22-9-16-39-17-10-22;1-21(34(2)24-11-18-38-19-12-24)22-3-5-25(6-4-22)39-26-7-14-35(15-8-26)30-32-27-13-20-40(36)28(27)29(33-30)31-23-9-16-37-17-10-23/h1-2,5-6,22-24,26H,3-4,7-20H2,(H,32,33,34);3-6,23-24,26H,1,7-20H2,2H3,(H,31,32,33)
• InChIKey: ZQRCQMBXIJGUKT-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 195.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.52
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;2-[4-[4-[1-[methyl(oxan-4-yl)amino]ethenyl]phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 123467103) is N-cyclopropyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;2-[4-[4-[1-[methyl(oxan-4-yl)amino]ethenyl]phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

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

The canonical SMILES for N-cyclopropyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;2-[4-[4-[1-[methyl(oxan-4-yl)amino]ethenyl]phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is C=C(c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)N(C)C1CCOCC1.O=C(c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)N(C1CCOCC1)C1CC1.

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

The InChIKey is ZQRCQMBXIJGUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O5S.C30H41N5O4S/c37-30(36(23-3-4-23)24-11-18-40-19-12-24)21-1-5-25(6-2-21)41-26-7-14-35(15-8-26)31-33-27-13-20-42(38)28(27)29(34-31)32-22-9-16-39-17-10-22;1-21(34(2)24-11-18-38-19-12-24)22-3-5-25(6-4-22)39-26-7-14-35(15-8-26)30-32-27-13-20-40(36)28(27)29(33-30)31-23-9-16-37-17-10-23/h1-2,5-6,22-24,26H,3-4,7-20H2,(H,32,33,34);3-6,23-24,26H,1,7-20H2,2H3,(H,31,32,33).

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

N-cyclopropyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;2-[4-[4-[1-[methyl(oxan-4-yl)amino]ethenyl]phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 1163.52 g/mol, XLogP of 7.42, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;2-[4-[4-[1-[methyl(oxan-4-yl)amino]ethenyl]phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 123467103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).