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

C23H27ClF2N4O2S — CID 176866499

IUPAC[1-[[(5R)-2-[4-(4-chlorophenyl)azepan-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
SMILESO=[S@@]1CC(F)(F)c2nc(N3CCCC(c4ccc(Cl)cc4)CC3)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C23H27ClF2N4O2S/c24-17-6-4-16(5-7-17)15-3-1-11-30(12-8-15)21-27-19-18(33(32)14-23(19,25)26)20(28-21)29-22(13-31)9-2-10-22/h4-7,15,31H,1-3,8-14H2,(H,27,28,29)/t15?,33-/m1/s1
InChIKeyFDJIUBQCOUHINO-FAWMRIPASA-N
MW497.01 g/mol
LogP4.44
Rot. Bonds5

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

[1-[[(5R)-2-[4-(4-chlorophenyl)azepan-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (PubChem CID 176866499) has the molecular formula C23H27ClF2N4O2S and a molecular weight of 497.01 g/mol. Its IUPAC name is [1-[[(5R)-2-[4-(4-chlorophenyl)azepan-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)azepan-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
PubChem CID176866499
Molecular FormulaC23H27ClF2N4O2S
Molecular Weight497.01 g/mol
Exact Mass496.15
IUPAC Name[1-[[(5R)-2-[4-(4-chlorophenyl)azepan-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
SMILESO=[S@@]1CC(F)(F)c2nc(N3CCCC(c4ccc(Cl)cc4)CC3)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C23H27ClF2N4O2S/c24-17-6-4-16(5-7-17)15-3-1-11-30(12-8-15)21-27-19-18(33(32)14-23(19,25)26)20(28-21)29-22(13-31)9-2-10-22/h4-7,15,31H,1-3,8-14H2,(H,27,28,29)/t15?,33-/m1/s1
InChIKeyFDJIUBQCOUHINO-FAWMRIPASA-N
XLogP4.44
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.01
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [1-[[(5R)-2-[4-(4-chlorophenyl)azepan-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)azepan-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (CID 176866499) is [1-[[(5R)-2-[4-(4-chlorophenyl)azepan-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)azepan-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)azepan-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(N3CCCC(c4ccc(Cl)cc4)CC3)nc(NC3(CO)CCC3)c21.
What is the InChIKey of [1-[[(5R)-2-[4-(4-chlorophenyl)azepan-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The InChIKey is FDJIUBQCOUHINO-FAWMRIPASA-N. The full InChI is InChI=1S/C23H27ClF2N4O2S/c24-17-6-4-16(5-7-17)15-3-1-11-30(12-8-15)21-27-19-18(33(32)14-23(19,25)26)20(28-21)29-22(13-31)9-2-10-22/h4-7,15,31H,1-3,8-14H2,(H,27,28,29)/t15?,33-/m1/s1.
What are the key properties of [1-[[(5R)-2-[4-(4-chlorophenyl)azepan-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
[1-[[(5R)-2-[4-(4-chlorophenyl)azepan-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol has a molecular weight of 497.01 g/mol, XLogP of 4.44, 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)azepan-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 176866499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).