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

C28H35N7O4S — CID 90360820

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

N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide (PubChem CID 90360820) has the molecular formula C28H35N7O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is N-[(5-methyl-1H-pyrazol-4-yl)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-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide
• PubChem CID: 90360820
• Molecular Formula: C28H35N7O4S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.25
• IUPAC Name: N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide
• SMILES: Cc1[nH]ncc1CNC(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1
• InChI: InChI=1S/C28H35N7O4S/c1-18-20(17-30-34-18)16-29-27(36)19-2-4-22(5-3-19)39-23-6-11-35(12-7-23)28-32-24-10-15-40(37)25(24)26(33-28)31-21-8-13-38-14-9-21/h2-5,17,21,23H,6-16H2,1H3,(H,29,36)(H,30,34)(H,31,32,33)
• InChIKey: RMNVFQOAQPFSTG-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 134.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)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-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide (CID 90360820) is N-[(5-methyl-1H-pyrazol-4-yl)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-[(5-methyl-1H-pyrazol-4-yl)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-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide is Cc1[nH]ncc1CNC(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1.

What is the InChIKey of N-[(5-methyl-1H-pyrazol-4-yl)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 RMNVFQOAQPFSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O4S/c1-18-20(17-30-34-18)16-29-27(36)19-2-4-22(5-3-19)39-23-6-11-35(12-7-23)28-32-24-10-15-40(37)25(24)26(33-28)31-21-8-13-38-14-9-21/h2-5,17,21,23H,6-16H2,1H3,(H,29,36)(H,30,34)(H,31,32,33).

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

N-[(5-methyl-1H-pyrazol-4-yl)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 565.70 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-methyl-1H-pyrazol-4-yl)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 90360820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).