[1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-(3-hydroxyazetidin-1-yl)methanone

C27H36N8O3 — CID 70688375

IUPAC[1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-(3-hydroxyazetidin-1-yl)methanone
SMILESCOc1cc(N2CCC(C(=O)N3CC(O)C3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C27H36N8O3/c1-38-22-13-19(34-11-9-17(10-12-34)26(37)35-14-20(36)15-35)7-8-21(22)31-27-32-24-23(28-16-29-24)25(33-27)30-18-5-3-2-4-6-18/h7-8,13,16-18,20,36H,2-6,9-12,14-15H2,1H3,(H3,28,29,30,31,32,33)
InChIKeyVIZAXBQDFZLIQO-UHFFFAOYSA-N
MW520.64 g/mol
LogP3.27
Rot. Bonds7

About [1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-(3-hydroxyazetidin-1-yl)methanone

[1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-(3-hydroxyazetidin-1-yl)methanone (PubChem CID 70688375) has the molecular formula C27H36N8O3 and a molecular weight of 520.64 g/mol. Its IUPAC name is [1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-(3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-(3-hydroxyazetidin-1-yl)methanone
PubChem CID70688375
Molecular FormulaC27H36N8O3
Molecular Weight520.64 g/mol
Exact Mass520.29
IUPAC Name[1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-(3-hydroxyazetidin-1-yl)methanone
SMILESCOc1cc(N2CCC(C(=O)N3CC(O)C3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C27H36N8O3/c1-38-22-13-19(34-11-9-17(10-12-34)26(37)35-14-20(36)15-35)7-8-21(22)31-27-32-24-23(28-16-29-24)25(33-27)30-18-5-3-2-4-6-18/h7-8,13,16-18,20,36H,2-6,9-12,14-15H2,1H3,(H3,28,29,30,31,32,33)
InChIKeyVIZAXBQDFZLIQO-UHFFFAOYSA-N
XLogP3.27
TPSA131.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.64
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 70692558
[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 68749690
6-N-cyclohexyl-2-N-(2-methoxy-4-methylphenyl)-7H-purine-2,6-diamine
CID 91243419
6-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine;hydrochloride
CID 91895225
2-amino-1-[4-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 123920319
3-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-purin-6-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 122490561
6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-7H-purin-9-ium-2,6-diamine
CID 123442240
4-N-cyclohexyl-3-(1H-imidazol-5-yl)-6-N-(2-methoxy-4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 168968580
1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone
CID 59160532
2-N-[2-methoxy-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine
CID 69180929
6-N-cyclopentyl-2-N-[4-(1,2,5-diselenazepan-5-yl)phenyl]-7H-purine-2,6-diamine
CID 158553885
2-[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-methylcyclopropane-1-carbaldehyde
CID 87561834

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-(3-hydroxyazetidin-1-yl)methanone?
The IUPAC name of [1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-(3-hydroxyazetidin-1-yl)methanone (CID 70688375) is [1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-(3-hydroxyazetidin-1-yl)methanone.
What is the SMILES notation for [1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-(3-hydroxyazetidin-1-yl)methanone?
The canonical SMILES for [1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-(3-hydroxyazetidin-1-yl)methanone is COc1cc(N2CCC(C(=O)N3CC(O)C3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1.
What is the InChIKey of [1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-(3-hydroxyazetidin-1-yl)methanone?
The InChIKey is VIZAXBQDFZLIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O3/c1-38-22-13-19(34-11-9-17(10-12-34)26(37)35-14-20(36)15-35)7-8-21(22)31-27-32-24-23(28-16-29-24)25(33-27)30-18-5-3-2-4-6-18/h7-8,13,16-18,20,36H,2-6,9-12,14-15H2,1H3,(H3,28,29,30,31,32,33).
What are the key properties of [1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-(3-hydroxyazetidin-1-yl)methanone?
[1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-(3-hydroxyazetidin-1-yl)methanone has a molecular weight of 520.64 g/mol, XLogP of 3.27, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-(3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 70688375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).