[1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopentyl]methyl N-(2,2,2-trichloroacetyl)carbamate

C24H25Cl4N7O4S — CID 176867286

About [1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopentyl]methyl N-(2,2,2-trichloroacetyl)carbamate

[1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopentyl]methyl N-(2,2,2-trichloroacetyl)carbamate (PubChem CID 176867286) has the molecular formula C24H25Cl4N7O4S and a molecular weight of 649.39 g/mol. Its IUPAC name is [1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopentyl]methyl N-(2,2,2-trichloroacetyl)carbamate.

Molecular Properties

• Compound Name: [1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopentyl]methyl N-(2,2,2-trichloroacetyl)carbamate
• PubChem CID: 176867286
• Molecular Formula: C24H25Cl4N7O4S
• Molecular Weight: 649.39 g/mol
• Exact Mass: 647.04
• IUPAC Name: [1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopentyl]methyl N-(2,2,2-trichloroacetyl)carbamate
• SMILES: O=C(NC(=O)C(Cl)(Cl)Cl)OCC1(Nc2nc(N3CC=C(c4ncc(Cl)cn4)CC3)nc3c2[S@](=O)CC3)CCCC1
• InChI: InChI=1S/C24H25Cl4N7O4S/c25-15-11-29-18(30-12-15)14-3-8-35(9-4-14)21-31-16-5-10-40(38)17(16)19(32-21)34-23(6-1-2-7-23)13-39-22(37)33-20(36)24(26,27)28/h3,11-12H,1-2,4-10,13H2,(H,31,32,34)(H,33,36,37)/t40-/m1/s1
• InChIKey: BDELNMSJJROOHE-RRHRGVEJSA-N
• XLogP: 4.23
• TPSA: 139.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.39
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopentyl]methyl N-(2,2,2-trichloroacetyl)carbamate?

The IUPAC name of [1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopentyl]methyl N-(2,2,2-trichloroacetyl)carbamate (CID 176867286) is [1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopentyl]methyl N-(2,2,2-trichloroacetyl)carbamate.

What is the SMILES notation for [1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopentyl]methyl N-(2,2,2-trichloroacetyl)carbamate?

The canonical SMILES for [1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopentyl]methyl N-(2,2,2-trichloroacetyl)carbamate is O=C(NC(=O)C(Cl)(Cl)Cl)OCC1(Nc2nc(N3CC=C(c4ncc(Cl)cn4)CC3)nc3c2[S@](=O)CC3)CCCC1.

What is the InChIKey of [1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopentyl]methyl N-(2,2,2-trichloroacetyl)carbamate?

The InChIKey is BDELNMSJJROOHE-RRHRGVEJSA-N. The full InChI is InChI=1S/C24H25Cl4N7O4S/c25-15-11-29-18(30-12-15)14-3-8-35(9-4-14)21-31-16-5-10-40(38)17(16)19(32-21)34-23(6-1-2-7-23)13-39-22(37)33-20(36)24(26,27)28/h3,11-12H,1-2,4-10,13H2,(H,31,32,34)(H,33,36,37)/t40-/m1/s1.

What are the key properties of [1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopentyl]methyl N-(2,2,2-trichloroacetyl)carbamate?

[1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopentyl]methyl N-(2,2,2-trichloroacetyl)carbamate has a molecular weight of 649.39 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopentyl]methyl N-(2,2,2-trichloroacetyl)carbamate is sourced from PubChem (CID 176867286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).