[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

C21H27ClN6O2S — CID 176867982

IUPAC[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
SMILESC[S@@](=O)c1cnc(N2CC3CC(c4ncc(Cl)cn4)CC3C2)nc1NC1(CO)CCC1
InChIInChI=1S/C21H27ClN6O2S/c1-31(30)17-9-25-20(26-19(17)27-21(12-29)3-2-4-21)28-10-14-5-13(6-15(14)11-28)18-23-7-16(22)8-24-18/h7-9,13-15,29H,2-6,10-12H2,1H3,(H,25,26,27)/t13?,14?,15?,31-/m1/s1
InChIKeyMQVCVWUBNCALOO-HHAZDBKHSA-N
MW463.01 g/mol
LogP2.61
Rot. Bonds6

About [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

[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 (PubChem CID 176867982) has the molecular formula C21H27ClN6O2S and a molecular weight of 463.01 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID176867982
Molecular FormulaC21H27ClN6O2S
Molecular Weight463.01 g/mol
Exact Mass462.16
IUPAC Name[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
SMILESC[S@@](=O)c1cnc(N2CC3CC(c4ncc(Cl)cn4)CC3C2)nc1NC1(CO)CCC1
InChIInChI=1S/C21H27ClN6O2S/c1-31(30)17-9-25-20(26-19(17)27-21(12-29)3-2-4-21)28-10-14-5-13(6-15(14)11-28)18-23-7-16(22)8-24-18/h7-9,13-15,29H,2-6,10-12H2,1H3,(H,25,26,27)/t13?,14?,15?,31-/m1/s1
InChIKeyMQVCVWUBNCALOO-HHAZDBKHSA-N
XLogP2.61
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.01
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

[1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-[(R)-methylsulfinyl]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866937
[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-[4-(4-chlorophenyl)azepan-1-yl]-5-methylsulfinylpyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866908
[1-[[5-methylsulfinyl-2-[4-[4-(trifluoro-λ4-sulfanyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867473
[1-[[(1R)-5-[3-(5-chloropyrimidin-2-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol
CID 176867384
[1-[[(1S)-5-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol
CID 176866240
[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-[[(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-[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-[[7-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-1-methyl-4-[(R)-methylsulfinyl]-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl]amino]cyclobutyl]methanol
CID 176867818

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C[S@@](=O)c1cnc(N2CC3CC(c4ncc(Cl)cn4)CC3C2)nc1NC1(CO)CCC1.
What is the InChIKey of [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?
The InChIKey is MQVCVWUBNCALOO-HHAZDBKHSA-N. The full InChI is InChI=1S/C21H27ClN6O2S/c1-31(30)17-9-25-20(26-19(17)27-21(12-29)3-2-4-21)28-10-14-5-13(6-15(14)11-28)18-23-7-16(22)8-24-18/h7-9,13-15,29H,2-6,10-12H2,1H3,(H,25,26,27)/t13?,14?,15?,31-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 463.01 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 176867982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).