N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide

C30H39N7O4S — CID 58117565

About N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide

N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide (PubChem CID 58117565) has the molecular formula C30H39N7O4S and a molecular weight of 593.75 g/mol. Its IUPAC name is N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide
• PubChem CID: 58117565
• Molecular Formula: C30H39N7O4S
• Molecular Weight: 593.75 g/mol
• Exact Mass: 593.28
• IUPAC Name: N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide
• SMILES: Cc1cn(C)nc1CN(C)C(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1
• InChI: InChI=1S/C30H39N7O4S/c1-20-18-36(3)34-26(20)19-35(2)29(38)21-4-6-23(7-5-21)41-24-8-13-37(14-9-24)30-32-25-12-17-42(39)27(25)28(33-30)31-22-10-15-40-16-11-22/h4-7,18,22,24H,8-17,19H2,1-3H3,(H,31,32,33)
• InChIKey: CAPSWNSUSROIJV-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 114.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.75
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide (CID 58117565) is N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide.

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

The canonical SMILES for N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide is Cc1cn(C)nc1CN(C)C(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1.

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

The InChIKey is CAPSWNSUSROIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O4S/c1-20-18-36(3)34-26(20)19-35(2)29(38)21-4-6-23(7-5-21)41-24-8-13-37(14-9-24)30-32-25-12-17-42(39)27(25)28(33-30)31-22-10-15-40-16-11-22/h4-7,18,22,24H,8-17,19H2,1-3H3,(H,31,32,33).

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

N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide has a molecular weight of 593.75 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 58117565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).