N-(3-aminopropyl)-4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]benzamide

C25H31F3N6OS — CID 146636271

About N-(3-aminopropyl)-4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]benzamide

N-(3-aminopropyl)-4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]benzamide (PubChem CID 146636271) has the molecular formula C25H31F3N6OS and a molecular weight of 520.63 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]benzamide
• PubChem CID: 146636271
• Molecular Formula: C25H31F3N6OS
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.22
• IUPAC Name: N-(3-aminopropyl)-4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]benzamide
• SMILES: CN(c1ncnc2sc(CC(F)(F)F)cc12)[C@@H]1CC[C@H](NCc2ccc(C(=O)NCCCN)cc2)C1
• InChI: InChI=1S/C25H31F3N6OS/c1-34(22-21-12-20(13-25(26,27)28)36-24(21)33-15-32-22)19-8-7-18(11-19)31-14-16-3-5-17(6-4-16)23(35)30-10-2-9-29/h3-6,12,15,18-19,31H,2,7-11,13-14,29H2,1H3,(H,30,35)/t18-,19+/m0/s1
• InChIKey: HJLWIPOHDGRGBL-RBUKOAKNSA-N
• XLogP: 4.02
• TPSA: 96.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]benzamide?

The IUPAC name of N-(3-aminopropyl)-4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]benzamide (CID 146636271) is N-(3-aminopropyl)-4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]benzamide.

What is the SMILES notation for N-(3-aminopropyl)-4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]benzamide?

The canonical SMILES for N-(3-aminopropyl)-4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]benzamide is CN(c1ncnc2sc(CC(F)(F)F)cc12)[C@@H]1CC[C@H](NCc2ccc(C(=O)NCCCN)cc2)C1.

What is the InChIKey of N-(3-aminopropyl)-4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]benzamide?

The InChIKey is HJLWIPOHDGRGBL-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H31F3N6OS/c1-34(22-21-12-20(13-25(26,27)28)36-24(21)33-15-32-22)19-8-7-18(11-19)31-14-16-3-5-17(6-4-16)23(35)30-10-2-9-29/h3-6,12,15,18-19,31H,2,7-11,13-14,29H2,1H3,(H,30,35)/t18-,19+/m0/s1.

What are the key properties of N-(3-aminopropyl)-4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]benzamide?

N-(3-aminopropyl)-4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]benzamide has a molecular weight of 520.63 g/mol, XLogP of 4.02, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]benzamide is sourced from PubChem (CID 146636271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).