[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

C23H31ClN6O2S — CID 176867818

IUPAC[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
SMILESCN1CCc2c1c(N1CCC(c3ncc(Cl)cn3)CC1)nc(NC1(CO)CCC1)c2[S@@](C)=O
InChIInChI=1S/C23H31ClN6O2S/c1-29-9-6-17-18(29)22(27-21(19(17)33(2)32)28-23(14-31)7-3-8-23)30-10-4-15(5-11-30)20-25-12-16(24)13-26-20/h12-13,15,31H,3-11,14H2,1-2H3,(H,27,28)/t33-/m1/s1
InChIKeyKGASVBZRHCTOGI-MGBGTMOVSA-N
MW491.06 g/mol
LogP2.97
Rot. Bonds6

About [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

[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 (PubChem CID 176867818) has the molecular formula C23H31ClN6O2S and a molecular weight of 491.06 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID176867818
Molecular FormulaC23H31ClN6O2S
Molecular Weight491.06 g/mol
Exact Mass490.19
IUPAC Name[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
SMILESCN1CCc2c1c(N1CCC(c3ncc(Cl)cn3)CC1)nc(NC1(CO)CCC1)c2[S@@](C)=O
InChIInChI=1S/C23H31ClN6O2S/c1-29-9-6-17-18(29)22(27-21(19(17)33(2)32)28-23(14-31)7-3-8-23)30-10-4-15(5-11-30)20-25-12-16(24)13-26-20/h12-13,15,31H,3-11,14H2,1-2H3,(H,27,28)/t33-/m1/s1
InChIKeyKGASVBZRHCTOGI-MGBGTMOVSA-N
XLogP2.97
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.06
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

[1-[[7-[4-(4-chlorophenyl)piperidin-1-yl]-1-methyl-4-[(R)-methylsulfinyl]-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl]amino]cyclobutyl]methanol
CID 176868650
2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-4-[[1-(hydroxymethyl)cyclobutyl]amino]-6,7-dihydrocyclopenta[d]pyrimidin-5-one
CID 71288766
[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-[[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
[1-[[5-[4-(5-chloropyrimidin-2-yl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[2,3-c]pyridin-7-yl]amino]cyclobutyl]methanol
CID 176869170
[1-[[(1S)-5-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol
CID 176869340
[1-[[2-[4-(4-chlorophenyl)azepan-1-yl]-5-methylsulfinylpyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866908
[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
(1S)-5-[3-(5-chloropyrimidin-2-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[2,3-c]pyridine-4-carbonitrile
CID 176869095
[1-[[(5S)-2-[3-(5-chloropyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
CID 176867015
[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-[[(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN1CCc2c1c(N1CCC(c3ncc(Cl)cn3)CC1)nc(NC1(CO)CCC1)c2[S@@](C)=O.
What is the InChIKey of [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?
The InChIKey is KGASVBZRHCTOGI-MGBGTMOVSA-N. The full InChI is InChI=1S/C23H31ClN6O2S/c1-29-9-6-17-18(29)22(27-21(19(17)33(2)32)28-23(14-31)7-3-8-23)30-10-4-15(5-11-30)20-25-12-16(24)13-26-20/h12-13,15,31H,3-11,14H2,1-2H3,(H,27,28)/t33-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 491.06 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 176867818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).