2-[4-(1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;(5S)-1-methyl-5-[[2-[4-(6-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one

C50H61N11O5S2 — CID 123474253

About 2-[4-(1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;(5S)-1-methyl-5-[[2-[4-(6-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one

2-[4-(1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;(5S)-1-methyl-5-[[2-[4-(6-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one (PubChem CID 123474253) has the molecular formula C50H61N11O5S2 and a molecular weight of 960.24 g/mol. Its IUPAC name is 2-[4-(1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;(5S)-1-methyl-5-[[2-[4-(6-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one.

Molecular Properties

• Compound Name: 2-[4-(1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;(5S)-1-methyl-5-[[2-[4-(6-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one
• PubChem CID: 123474253
• Molecular Formula: C50H61N11O5S2
• Molecular Weight: 960.24 g/mol
• Exact Mass: 959.43
• IUPAC Name: 2-[4-(1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;(5S)-1-methyl-5-[[2-[4-(6-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one
• SMILES: Cc1ccc2nc(C3CCN(c4nc5c(c(N[C@H]6CCC(=O)N(C)C6)n4)S(=O)CC5)CC3)oc2c1.Cn1cc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c2ccccc21
• InChI: InChI=1S/C25H30N6O3S.C25H31N5O2S/c1-15-3-5-18-20(13-15)34-24(27-18)16-7-10-31(11-8-16)25-28-19-9-12-35(33)22(19)23(29-25)26-17-4-6-21(32)30(2)14-17;1-29-16-20(19-4-2-3-5-22(19)29)17-6-11-30(12-7-17)25-27-21-10-15-33(31)23(21)24(28-25)26-18-8-13-32-14-9-18/h3,5,13,16-17H,4,6-12,14H2,1-2H3,(H,26,28,29);2-5,16-18H,6-15H2,1H3,(H,26,27,28)/t17-,35?;/m0./s1
• InChIKey: IPGZKPNRHIWXJP-UABFGFTMSA-N
• XLogP: 6.61
• TPSA: 176.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.24
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 2-[4-(1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;(5S)-1-methyl-5-[[2-[4-(6-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one (CID 123474253) is 2-[4-(1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;(5S)-1-methyl-5-[[2-[4-(6-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one.

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

The canonical SMILES for 2-[4-(1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;(5S)-1-methyl-5-[[2-[4-(6-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one is Cc1ccc2nc(C3CCN(c4nc5c(c(N[C@H]6CCC(=O)N(C)C6)n4)S(=O)CC5)CC3)oc2c1.Cn1cc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c2ccccc21.

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

The InChIKey is IPGZKPNRHIWXJP-UABFGFTMSA-N. The full InChI is InChI=1S/C25H30N6O3S.C25H31N5O2S/c1-15-3-5-18-20(13-15)34-24(27-18)16-7-10-31(11-8-16)25-28-19-9-12-35(33)22(19)23(29-25)26-17-4-6-21(32)30(2)14-17;1-29-16-20(19-4-2-3-5-22(19)29)17-6-11-30(12-7-17)25-27-21-10-15-33(31)23(21)24(28-25)26-18-8-13-32-14-9-18/h3,5,13,16-17H,4,6-12,14H2,1-2H3,(H,26,28,29);2-5,16-18H,6-15H2,1H3,(H,26,27,28)/t17-,35?;/m0./s1.

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

2-[4-(1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;(5S)-1-methyl-5-[[2-[4-(6-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one has a molecular weight of 960.24 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;(5S)-1-methyl-5-[[2-[4-(6-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one is sourced from PubChem (CID 123474253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).