[1-[[(5R)-2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

C22H23ClF2N4O2S — CID 176866351

IUPAC[1-[[(5R)-2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
SMILESO=[S@@]1CC(F)(F)c2nc(N3CC=C(c4ccc(Cl)cc4)CC3)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C22H23ClF2N4O2S/c23-16-4-2-14(3-5-16)15-6-10-29(11-7-15)20-26-18-17(32(31)13-22(18,24)25)19(27-20)28-21(12-30)8-1-9-21/h2-6,30H,1,7-13H2,(H,26,27,28)/t32-/m1/s1
InChIKeyVBVMQBJCUOEDBN-JGCGQSQUSA-N
MW480.97 g/mol
LogP3.96
Rot. Bonds5

About [1-[[(5R)-2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

[1-[[(5R)-2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (PubChem CID 176866351) has the molecular formula C22H23ClF2N4O2S and a molecular weight of 480.97 g/mol. Its IUPAC name is [1-[[(5R)-2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.

Molecular Properties

Compound Name[1-[[(5R)-2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
PubChem CID176866351
Molecular FormulaC22H23ClF2N4O2S
Molecular Weight480.97 g/mol
Exact Mass480.12
IUPAC Name[1-[[(5R)-2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
SMILESO=[S@@]1CC(F)(F)c2nc(N3CC=C(c4ccc(Cl)cc4)CC3)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C22H23ClF2N4O2S/c23-16-4-2-14(3-5-16)15-6-10-29(11-7-15)20-26-18-17(32(31)13-22(18,24)25)19(27-20)28-21(12-30)8-1-9-21/h2-6,30H,1,7-13H2,(H,26,27,28)/t32-/m1/s1
InChIKeyVBVMQBJCUOEDBN-JGCGQSQUSA-N
XLogP3.96
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[[(5R)-2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[[(5R)-2-[4-(4-chlorophenyl)piperidin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868702
[1-[[(5S)-2-[4-(4-chlorophenyl)piperidin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868979
[1-[[(5R)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866759
[1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867633
[1-[[(5S)-2-[6-(4-chlorophenyl)-2-azaspiro[3.3]heptan-2-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867940
[1-[[(5S)-7,7-difluoro-5-oxo-2-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidin-1-yl]-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868988
[1-[[2-[4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-8-methyl-5-oxo-6,7-dihydropyrimido[5,4-b][1,4]thiazin-4-yl]amino]cyclobutyl]methanol
CID 176868745
[1-[[(5R)-2-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
CID 176868840
[1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
CID 176868972
[1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-5-fluoro-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868083
[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-5-fluoro-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866385
[1-[[2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
CID 176866267

Frequently Asked Questions

What is the IUPAC name of [1-[[(5R)-2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The IUPAC name of [1-[[(5R)-2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (CID 176866351) is [1-[[(5R)-2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.
What is the SMILES notation for [1-[[(5R)-2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The canonical SMILES for [1-[[(5R)-2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is O=[S@@]1CC(F)(F)c2nc(N3CC=C(c4ccc(Cl)cc4)CC3)nc(NC3(CO)CCC3)c21.
What is the InChIKey of [1-[[(5R)-2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The InChIKey is VBVMQBJCUOEDBN-JGCGQSQUSA-N. The full InChI is InChI=1S/C22H23ClF2N4O2S/c23-16-4-2-14(3-5-16)15-6-10-29(11-7-15)20-26-18-17(32(31)13-22(18,24)25)19(27-20)28-21(12-30)8-1-9-21/h2-6,30H,1,7-13H2,(H,26,27,28)/t32-/m1/s1.
What are the key properties of [1-[[(5R)-2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
[1-[[(5R)-2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol has a molecular weight of 480.97 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(5R)-2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 176866351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).