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

C25H24Cl3N7O4S — CID 176869277

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

[1-[[(5R)-2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl N-(2,2,2-trichloroacetyl)carbamate (PubChem CID 176869277) has the molecular formula C25H24Cl3N7O4S and a molecular weight of 624.94 g/mol. Its IUPAC name is [1-[[(5R)-2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl N-(2,2,2-trichloroacetyl)carbamate.

Molecular Properties

• Compound Name: [1-[[(5R)-2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl N-(2,2,2-trichloroacetyl)carbamate
• PubChem CID: 176869277
• Molecular Formula: C25H24Cl3N7O4S
• Molecular Weight: 624.94 g/mol
• Exact Mass: 623.07
• IUPAC Name: [1-[[(5R)-2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl N-(2,2,2-trichloroacetyl)carbamate
• SMILES: C#Cc1cnc(C2=CCN(c3nc4c(c(NC5(COC(=O)NC(=O)C(Cl)(Cl)Cl)CCC5)n3)[S@](=O)CC4)CC2)nc1
• InChI: InChI=1S/C25H24Cl3N7O4S/c1-2-15-12-29-19(30-13-15)16-4-9-35(10-5-16)22-31-17-6-11-40(38)18(17)20(32-22)34-24(7-3-8-24)14-39-23(37)33-21(36)25(26,27)28/h1,4,12-13H,3,5-11,14H2,(H,31,32,34)(H,33,36,37)/t40-/m1/s1
• InChIKey: GCQWRSNTIDDWHF-RRHRGVEJSA-N
• XLogP: 3.16
• 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	624.94
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [1-[[(5R)-2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl N-(2,2,2-trichloroacetyl)carbamate (CID 176869277) is [1-[[(5R)-2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl N-(2,2,2-trichloroacetyl)carbamate.

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

The canonical SMILES for [1-[[(5R)-2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl N-(2,2,2-trichloroacetyl)carbamate is C#Cc1cnc(C2=CCN(c3nc4c(c(NC5(COC(=O)NC(=O)C(Cl)(Cl)Cl)CCC5)n3)[S@](=O)CC4)CC2)nc1.

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

The InChIKey is GCQWRSNTIDDWHF-RRHRGVEJSA-N. The full InChI is InChI=1S/C25H24Cl3N7O4S/c1-2-15-12-29-19(30-13-15)16-4-9-35(10-5-16)22-31-17-6-11-40(38)18(17)20(32-22)34-24(7-3-8-24)14-39-23(37)33-21(36)25(26,27)28/h1,4,12-13H,3,5-11,14H2,(H,31,32,34)(H,33,36,37)/t40-/m1/s1.

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

[1-[[(5R)-2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl N-(2,2,2-trichloroacetyl)carbamate has a molecular weight of 624.94 g/mol, XLogP of 3.16, 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-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl N-(2,2,2-trichloroacetyl)carbamate is sourced from PubChem (CID 176869277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).