[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

C22H25ClN6O2S — CID 176869187

IUPAC[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
SMILESO=[S@@]1c2c(NC3(CO)CCC3)nc(N3CC4CC(C3)C4c3ncc(Cl)cn3)nc2C2CC21
InChIInChI=1S/C22H25ClN6O2S/c23-13-6-24-19(25-7-13)16-11-4-12(16)9-29(8-11)21-26-17-14-5-15(14)32(31)18(17)20(27-21)28-22(10-30)2-1-3-22/h6-7,11-12,14-16,30H,1-5,8-10H2,(H,26,27,28)/t11?,12?,14?,15?,16?,32-/m0/s1
InChIKeyOWBVOWJUHXAOSO-XJRZYXNHSA-N
MW473.00 g/mol
LogP2.46
Rot. Bonds5

About [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

[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 (PubChem CID 176869187) has the molecular formula C22H25ClN6O2S and a molecular weight of 473.00 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID176869187
Molecular FormulaC22H25ClN6O2S
Molecular Weight473.00 g/mol
Exact Mass472.14
IUPAC Name[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
SMILESO=[S@@]1c2c(NC3(CO)CCC3)nc(N3CC4CC(C3)C4c3ncc(Cl)cn3)nc2C2CC21
InChIInChI=1S/C22H25ClN6O2S/c23-13-6-24-19(25-7-13)16-11-4-12(16)9-29(8-11)21-26-17-14-5-15(14)32(31)18(17)20(27-21)28-22(10-30)2-1-3-22/h6-7,11-12,14-16,30H,1-5,8-10H2,(H,26,27,28)/t11?,12?,14?,15?,16?,32-/m0/s1
InChIKeyOWBVOWJUHXAOSO-XJRZYXNHSA-N
XLogP2.46
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [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 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-[[(5S)-9-[3-(5-chloropyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-8-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 176867696
[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-(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
[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-[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-[[2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866997
[1-[[(1S)-5-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol
CID 176868395
[1-[[(7S)-11-[4-(4-chlorophenyl)piperidin-1-yl]-7-oxo-7λ4-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-9-yl]amino]cyclobutyl]methanol
CID 176866963
[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-[(9-tert-butyl-5-oxo-5λ4-thia-8,10-diazatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-7-yl)amino]cyclobutyl]methanol
CID 176868462
[1-[[2-[5-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-[(R)-methylsulfinyl]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867982

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=[S@@]1c2c(NC3(CO)CCC3)nc(N3CC4CC(C3)C4c3ncc(Cl)cn3)nc2C2CC21.
What is the InChIKey of [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?
The InChIKey is OWBVOWJUHXAOSO-XJRZYXNHSA-N. The full InChI is InChI=1S/C22H25ClN6O2S/c23-13-6-24-19(25-7-13)16-11-4-12(16)9-29(8-11)21-26-17-14-5-15(14)32(31)18(17)20(27-21)28-22(10-30)2-1-3-22/h6-7,11-12,14-16,30H,1-5,8-10H2,(H,26,27,28)/t11?,12?,14?,15?,16?,32-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 473.00 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 176869187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).