2-[4-(5-tert-butyl-1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C53H69N11O4S2 — CID 123173376

About 2-[4-(5-tert-butyl-1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-[4-(5-tert-butyl-1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 123173376) has the molecular formula C53H69N11O4S2 and a molecular weight of 988.34 g/mol. Its IUPAC name is 2-[4-(5-tert-butyl-1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[4-(5-tert-butyl-1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 123173376
• Molecular Formula: C53H69N11O4S2
• Molecular Weight: 988.34 g/mol
• Exact Mass: 987.50
• IUPAC Name: 2-[4-(5-tert-butyl-1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
• SMILES: Cc1ccc2nc(C3CCN(c4nc5c(c(NC6CCOCC6)n4)S(=O)CC5)CC3)[nH]c2c1.Cn1cc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c2cc(C(C)(C)C)ccc21
• InChI: InChI=1S/C29H39N5O2S.C24H30N6O2S/c1-29(2,3)20-5-6-25-22(17-20)23(18-33(25)4)19-7-12-34(13-8-19)28-31-24-11-16-37(35)26(24)27(32-28)30-21-9-14-36-15-10-21;1-15-2-3-18-20(14-15)27-22(26-18)16-4-9-30(10-5-16)24-28-19-8-13-33(31)21(19)23(29-24)25-17-6-11-32-12-7-17/h5-6,17-19,21H,7-16H2,1-4H3,(H,30,31,32);2-3,14,16-17H,4-13H2,1H3,(H,26,27)(H,25,28,29)
• InChIKey: KTKJZFJFOPUQFK-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 168.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.34
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 2-[4-(5-tert-butyl-1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 123173376) is 2-[4-(5-tert-butyl-1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

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

The canonical SMILES for 2-[4-(5-tert-butyl-1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is Cc1ccc2nc(C3CCN(c4nc5c(c(NC6CCOCC6)n4)S(=O)CC5)CC3)[nH]c2c1.Cn1cc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c2cc(C(C)(C)C)ccc21.

What is the InChIKey of 2-[4-(5-tert-butyl-1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The InChIKey is KTKJZFJFOPUQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2S.C24H30N6O2S/c1-29(2,3)20-5-6-25-22(17-20)23(18-33(25)4)19-7-12-34(13-8-19)28-31-24-11-16-37(35)26(24)27(32-28)30-21-9-14-36-15-10-21;1-15-2-3-18-20(14-15)27-22(26-18)16-4-9-30(10-5-16)24-28-19-8-13-33(31)21(19)23(29-24)25-17-6-11-32-12-7-17/h5-6,17-19,21H,7-16H2,1-4H3,(H,30,31,32);2-3,14,16-17H,4-13H2,1H3,(H,26,27)(H,25,28,29).

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

2-[4-(5-tert-butyl-1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 988.34 g/mol, XLogP of 8.20, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5-tert-butyl-1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 123173376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).