4-[3-(azepan-4-yl)-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol

C22H36N6O — CID 153365724

IUPAC4-[3-(azepan-4-yl)-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
SMILESCCC[C@H](C)Nc1ncc2c(C3CCCNCC3)nn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C22H36N6O/c1-3-5-15(2)25-22-24-14-19-20(16-6-4-12-23-13-11-16)27-28(21(19)26-22)17-7-9-18(29)10-8-17/h14-18,23,29H,3-13H2,1-2H3,(H,24,25,26)/t15-,16?,17?,18?/m0/s1
InChIKeyUZYNFFJLXKDPKG-QSBIPNOOSA-N
MW400.57 g/mol
LogP3.76
Rot. Bonds6

About 4-[3-(azepan-4-yl)-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol

4-[3-(azepan-4-yl)-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (PubChem CID 153365724) has the molecular formula C22H36N6O and a molecular weight of 400.57 g/mol. Its IUPAC name is 4-[3-(azepan-4-yl)-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[3-(azepan-4-yl)-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
PubChem CID153365724
Molecular FormulaC22H36N6O
Molecular Weight400.57 g/mol
Exact Mass400.30
IUPAC Name4-[3-(azepan-4-yl)-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
SMILESCCC[C@H](C)Nc1ncc2c(C3CCCNCC3)nn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C22H36N6O/c1-3-5-15(2)25-22-24-14-19-20(16-6-4-12-23-13-11-16)27-28(21(19)26-22)17-7-9-18(29)10-8-17/h14-18,23,29H,3-13H2,1-2H3,(H,24,25,26)/t15-,16?,17?,18?/m0/s1
InChIKeyUZYNFFJLXKDPKG-QSBIPNOOSA-N
XLogP3.76
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[3-(azepan-4-yl)-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol with MolForge

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Related Compounds

4-[3-[1-(cyclohexylmethyl)piperidin-4-yl]-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 153365717
[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-pyrrolidin-3-yl]methanone
CID 146402890
4-[5-(1-butan-2-ylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 146403019
4-[5-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 146402947
cyclobutyl-[[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]azanium
CID 144944011
[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridazin-4-ylmethanone
CID 146402954
1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one
CID 146402965
(3,5-difluorophenyl)-[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 146402972
4-[2-(heptan-2-ylamino)-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 138544222
[1-(2-fluoroethyl)piperidin-4-yl]-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 146402992
4-[2-(pentylamino)-5-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 169495040
4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(piperidin-4-ylmethyl)benzenesulfonamide
CID 71289211

Frequently Asked Questions

What is the IUPAC name of 4-[3-(azepan-4-yl)-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The IUPAC name of 4-[3-(azepan-4-yl)-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (CID 153365724) is 4-[3-(azepan-4-yl)-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[3-(azepan-4-yl)-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[3-(azepan-4-yl)-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is CCC[C@H](C)Nc1ncc2c(C3CCCNCC3)nn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[3-(azepan-4-yl)-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The InChIKey is UZYNFFJLXKDPKG-QSBIPNOOSA-N. The full InChI is InChI=1S/C22H36N6O/c1-3-5-15(2)25-22-24-14-19-20(16-6-4-12-23-13-11-16)27-28(21(19)26-22)17-7-9-18(29)10-8-17/h14-18,23,29H,3-13H2,1-2H3,(H,24,25,26)/t15-,16?,17?,18?/m0/s1.
What are the key properties of 4-[3-(azepan-4-yl)-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
4-[3-(azepan-4-yl)-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol has a molecular weight of 400.57 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(azepan-4-yl)-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 153365724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).