2-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]-1-[(3R)-3-hydroxypiperidin-4-yl]piperidin-3-ol

C28H41N8O3+ — CID 123975310

IUPAC2-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]-1-[(3R)-3-hydroxypiperidin-4-yl]piperidin-3-ol
SMILESCOc1cc(C2C(O)CCCN2C2CCNC[C@H]2O)ccc1Nc1nc(NC2CCCCC2)c2[nH]c[nH+]c2n1
InChIInChI=1S/C28H40N8O3/c1-39-23-14-17(25-21(37)8-5-13-36(25)20-11-12-29-15-22(20)38)9-10-19(23)33-28-34-26-24(30-16-31-26)27(35-28)32-18-6-3-2-4-7-18/h9-10,14,16,18,20-22,25,29,37-38H,2-8,11-13,15H2,1H3,(H3,30,31,32,33,34,35)/p+1/t20?,21?,22-,25?/m1/s1
InChIKeyKWWILEDGLXFGSZ-MKNDZYQNSA-O
MW537.69 g/mol
LogP2.49
Rot. Bonds7

About 2-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]-1-[(3R)-3-hydroxypiperidin-4-yl]piperidin-3-ol

2-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]-1-[(3R)-3-hydroxypiperidin-4-yl]piperidin-3-ol (PubChem CID 123975310) has the molecular formula C28H41N8O3+ and a molecular weight of 537.69 g/mol. Its IUPAC name is 2-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]-1-[(3R)-3-hydroxypiperidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name2-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]-1-[(3R)-3-hydroxypiperidin-4-yl]piperidin-3-ol
PubChem CID123975310
Molecular FormulaC28H41N8O3+
Molecular Weight537.69 g/mol
Exact Mass537.33
IUPAC Name2-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]-1-[(3R)-3-hydroxypiperidin-4-yl]piperidin-3-ol
SMILESCOc1cc(C2C(O)CCCN2C2CCNC[C@H]2O)ccc1Nc1nc(NC2CCCCC2)c2[nH]c[nH+]c2n1
InChIInChI=1S/C28H40N8O3/c1-39-23-14-17(25-21(37)8-5-13-36(25)20-11-12-29-15-22(20)38)9-10-19(23)33-28-34-26-24(30-16-31-26)27(35-28)32-18-6-3-2-4-7-18/h9-10,14,16,18,20-22,25,29,37-38H,2-8,11-13,15H2,1H3,(H3,30,31,32,33,34,35)/p+1/t20?,21?,22-,25?/m1/s1
InChIKeyKWWILEDGLXFGSZ-MKNDZYQNSA-O
XLogP2.49
TPSA144.73 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 52.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]-1-[(3R)-3-hydroxypiperidin-4-yl]piperidin-3-ol with MolForge

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Launch Full Analysis

Related Compounds

2-amino-1-[4-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 123920319
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
[1-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]piperidin-3-yl]methanol
CID 123507992
2-[4-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanol
CID 123232202
6-N-cyclohexyl-2-N-(2-methoxy-4-methylphenyl)-7H-purine-2,6-diamine
CID 91243419
N-[4-[[6-(cyclopentylamino)-7H-purin-9-ium-2-yl]amino]phenyl]methanesulfonamide
CID 123779762
[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 70692558
3-[[2-[2-methyl-4-(trifluoromethoxy)anilino]-7H-purin-9-ium-6-yl]amino]cyclohexan-1-ol
CID 123689014
2-[3-[4-[[6-[(4-hydroxycyclohexyl)amino]-7H-purin-9-ium-2-yl]amino]-3-methylphenoxy]propyl]isoindole-1,3-dione
CID 123302406
[1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 70688375
2,2,2-trifluoro-N-[[4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-9-ium-6-yl]amino]cyclohexyl]methyl]acetamide
CID 123596612
[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 68749690

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]-1-[(3R)-3-hydroxypiperidin-4-yl]piperidin-3-ol?
The IUPAC name of 2-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]-1-[(3R)-3-hydroxypiperidin-4-yl]piperidin-3-ol (CID 123975310) is 2-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]-1-[(3R)-3-hydroxypiperidin-4-yl]piperidin-3-ol.
What is the SMILES notation for 2-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]-1-[(3R)-3-hydroxypiperidin-4-yl]piperidin-3-ol?
The canonical SMILES for 2-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]-1-[(3R)-3-hydroxypiperidin-4-yl]piperidin-3-ol is COc1cc(C2C(O)CCCN2C2CCNC[C@H]2O)ccc1Nc1nc(NC2CCCCC2)c2[nH]c[nH+]c2n1.
What is the InChIKey of 2-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]-1-[(3R)-3-hydroxypiperidin-4-yl]piperidin-3-ol?
The InChIKey is KWWILEDGLXFGSZ-MKNDZYQNSA-O. The full InChI is InChI=1S/C28H40N8O3/c1-39-23-14-17(25-21(37)8-5-13-36(25)20-11-12-29-15-22(20)38)9-10-19(23)33-28-34-26-24(30-16-31-26)27(35-28)32-18-6-3-2-4-7-18/h9-10,14,16,18,20-22,25,29,37-38H,2-8,11-13,15H2,1H3,(H3,30,31,32,33,34,35)/p+1/t20?,21?,22-,25?/m1/s1.
What are the key properties of 2-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]-1-[(3R)-3-hydroxypiperidin-4-yl]piperidin-3-ol?
2-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]-1-[(3R)-3-hydroxypiperidin-4-yl]piperidin-3-ol has a molecular weight of 537.69 g/mol, XLogP of 2.49, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]-1-[(3R)-3-hydroxypiperidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 123975310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).