[1-[[(5R)-2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

C21H23ClF2N6O2S — CID 176867578

IUPAC[1-[[(5R)-2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
SMILESO=[S@@]1c2c(nc(N3CC4CC(C3)C4c3ncc(Cl)cn3)nc2NC2(CO)CCC2)CC1(F)F
InChIInChI=1S/C21H23ClF2N6O2S/c22-13-6-25-17(26-7-13)15-11-4-12(15)9-30(8-11)19-27-14-5-21(23,24)33(32)16(14)18(28-19)29-20(10-31)2-1-3-20/h6-7,11-12,15,31H,1-5,8-10H2,(H,27,28,29)/t11?,12?,15?,33-/m1/s1
InChIKeyMBLYQMZYGPUMNT-JXHOCRGRSA-N
MW496.97 g/mol
LogP2.74
Rot. Bonds5

About [1-[[(5R)-2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

[1-[[(5R)-2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (PubChem CID 176867578) has the molecular formula C21H23ClF2N6O2S and a molecular weight of 496.97 g/mol. Its IUPAC name is [1-[[(5R)-2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.

Molecular Properties

Compound Name[1-[[(5R)-2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
PubChem CID176867578
Molecular FormulaC21H23ClF2N6O2S
Molecular Weight496.97 g/mol
Exact Mass496.13
IUPAC Name[1-[[(5R)-2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
SMILESO=[S@@]1c2c(nc(N3CC4CC(C3)C4c3ncc(Cl)cn3)nc2NC2(CO)CCC2)CC1(F)F
InChIInChI=1S/C21H23ClF2N6O2S/c22-13-6-25-17(26-7-13)15-11-4-12(15)9-30(8-11)19-27-14-5-21(23,24)33(32)16(14)18(28-19)29-20(10-31)2-1-3-20/h6-7,11-12,15,31H,1-5,8-10H2,(H,27,28,29)/t11?,12?,15?,33-/m1/s1
InChIKeyMBLYQMZYGPUMNT-JXHOCRGRSA-N
XLogP2.74
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-[[(5R)-2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol with MolForge

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Related Compounds

[1-[[(5R)-2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868875
[1-[[2-[7-(5-chloropyrimidin-2-yl)-2-azaspiro[3.5]nonan-2-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867020
[1-[[2-[5-(4-chlorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867038
[1-[[(5R)-2-[3-(5-chloropyrimidin-2-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176869220
[1-[[(5R)-2-[5-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
CID 176866626
[1-[[(5S)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867293
[1-[[(5R)-9-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-oxo-5λ4-thia-8,10-diazatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-7-yl]amino]cyclobutyl]methanol
CID 176869187
[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
[1-[[(5R)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-dimethyl-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866502
[1-[[6,6-difluoro-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176869157
[1-[[(5S)-2-[5-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867014
[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
CID 176867376

Frequently Asked Questions

What is the IUPAC name of [1-[[(5R)-2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The IUPAC name of [1-[[(5R)-2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (CID 176867578) is [1-[[(5R)-2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.
What is the SMILES notation for [1-[[(5R)-2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The canonical SMILES for [1-[[(5R)-2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is O=[S@@]1c2c(nc(N3CC4CC(C3)C4c3ncc(Cl)cn3)nc2NC2(CO)CCC2)CC1(F)F.
What is the InChIKey of [1-[[(5R)-2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The InChIKey is MBLYQMZYGPUMNT-JXHOCRGRSA-N. The full InChI is InChI=1S/C21H23ClF2N6O2S/c22-13-6-25-17(26-7-13)15-11-4-12(15)9-30(8-11)19-27-14-5-21(23,24)33(32)16(14)18(28-19)29-20(10-31)2-1-3-20/h6-7,11-12,15,31H,1-5,8-10H2,(H,27,28,29)/t11?,12?,15?,33-/m1/s1.
What are the key properties of [1-[[(5R)-2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?
[1-[[(5R)-2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol has a molecular weight of 496.97 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(5R)-2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 176867578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).