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

C29H37N7O3S — CID 58117849

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

N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide (PubChem CID 58117849) has the molecular formula C29H37N7O3S and a molecular weight of 563.73 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)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-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide
• PubChem CID: 58117849
• Molecular Formula: C29H37N7O3S
• Molecular Weight: 563.73 g/mol
• Exact Mass: 563.27
• IUPAC Name: N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide
• SMILES: Cc1nn(C)cc1CNC(=O)c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1
• InChI: InChI=1S/C29H37N7O3S/c1-19-23(18-35(2)34-19)17-30-28(37)22-5-3-4-21(16-22)20-6-11-36(12-7-20)29-32-25-10-15-40(38)26(25)27(33-29)31-24-8-13-39-14-9-24/h3-5,16,18,20,24H,6-15,17H2,1-2H3,(H,30,37)(H,31,32,33)
• InChIKey: NDMJRMYFLBXPTM-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.73
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)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-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide (CID 58117849) is N-[(1,3-dimethylpyrazol-4-yl)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-[(1,3-dimethylpyrazol-4-yl)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-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide is Cc1nn(C)cc1CNC(=O)c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1.

What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)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 NDMJRMYFLBXPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O3S/c1-19-23(18-35(2)34-19)17-30-28(37)22-5-3-4-21(16-22)20-6-11-36(12-7-20)29-32-25-10-15-40(38)26(25)27(33-29)31-24-8-13-39-14-9-24/h3-5,16,18,20,24H,6-15,17H2,1-2H3,(H,30,37)(H,31,32,33).

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

N-[(1,3-dimethylpyrazol-4-yl)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 563.73 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1,3-dimethylpyrazol-4-yl)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 58117849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).