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

C30H39N7O3S — CID 58117841

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

N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide (PubChem CID 58117841) has the molecular formula C30H39N7O3S and a molecular weight of 577.76 g/mol. Its IUPAC name is N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide
• PubChem CID: 58117841
• Molecular Formula: C30H39N7O3S
• Molecular Weight: 577.76 g/mol
• Exact Mass: 577.28
• IUPAC Name: N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide
• SMILES: Cc1cn(C)nc1CN(C)C(=O)c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1
• InChI: InChI=1S/C30H39N7O3S/c1-20-18-36(3)34-26(20)19-35(2)29(38)23-6-4-5-22(17-23)21-7-12-37(13-8-21)30-32-25-11-16-41(39)27(25)28(33-30)31-24-9-14-40-15-10-24/h4-6,17-18,21,24H,7-16,19H2,1-3H3,(H,31,32,33)
• InChIKey: WUQHVRSSVDJISC-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.76
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide (CID 58117841) is N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide.

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

The canonical SMILES for N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide is Cc1cn(C)nc1CN(C)C(=O)c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1.

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

The InChIKey is WUQHVRSSVDJISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O3S/c1-20-18-36(3)34-26(20)19-35(2)29(38)23-6-4-5-22(17-23)21-7-12-37(13-8-21)30-32-25-11-16-41(39)27(25)28(33-30)31-24-9-14-40-15-10-24/h4-6,17-18,21,24H,7-16,19H2,1-3H3,(H,31,32,33).

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

N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide has a molecular weight of 577.76 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide is sourced from PubChem (CID 58117841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).