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

C31H41N5O4S — CID 25266051

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

N-cyclopropyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide (PubChem CID 25266051) has the molecular formula C31H41N5O4S and a molecular weight of 579.77 g/mol. Its IUPAC name is N-cyclopropyl-N-(oxan-4-yl)-4-[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-cyclopropyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide
• PubChem CID: 25266051
• Molecular Formula: C31H41N5O4S
• Molecular Weight: 579.77 g/mol
• Exact Mass: 579.29
• IUPAC Name: N-cyclopropyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide
• SMILES: O=C(c1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)N(C1CCOCC1)C1CC1
• InChI: InChI=1S/C31H41N5O4S/c37-30(36(25-5-6-25)26-11-18-40-19-12-26)23-3-1-21(2-4-23)22-7-14-35(15-8-22)31-33-27-13-20-41(38)28(27)29(34-31)32-24-9-16-39-17-10-24/h1-4,22,24-26H,5-20H2,(H,32,33,34)
• InChIKey: LBJNKSOLNSUBRL-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.77
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-(oxan-4-yl)-4-[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-cyclopropyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide (CID 25266051) is N-cyclopropyl-N-(oxan-4-yl)-4-[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-cyclopropyl-N-(oxan-4-yl)-4-[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-cyclopropyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide is O=C(c1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)N(C1CCOCC1)C1CC1.

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

The InChIKey is LBJNKSOLNSUBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O4S/c37-30(36(25-5-6-25)26-11-18-40-19-12-26)23-3-1-21(2-4-23)22-7-14-35(15-8-22)31-33-27-13-20-41(38)28(27)29(34-31)32-24-9-16-39-17-10-24/h1-4,22,24-26H,5-20H2,(H,32,33,34).

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

N-cyclopropyl-N-(oxan-4-yl)-4-[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 579.77 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-(oxan-4-yl)-4-[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 25266051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).