2-amino-1-[4-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone

C24H34N9O2+ — CID 123920319

IUPAC2-amino-1-[4-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)CN)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]c[nH+]c2n1
InChIInChI=1S/C24H33N9O2/c1-35-19-13-17(32-9-11-33(12-10-32)20(34)14-25)7-8-18(19)29-24-30-22-21(26-15-27-22)23(31-24)28-16-5-3-2-4-6-16/h7-8,13,15-16H,2-6,9-12,14,25H2,1H3,(H3,26,27,28,29,30,31)/p+1
InChIKeyFUJSPQPECFTTCG-UHFFFAOYSA-O
MW480.60 g/mol
LogP1.88
Rot. Bonds7

About 2-amino-1-[4-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone

2-amino-1-[4-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone (PubChem CID 123920319) has the molecular formula C24H34N9O2+ and a molecular weight of 480.60 g/mol. Its IUPAC name is 2-amino-1-[4-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[4-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
PubChem CID123920319
Molecular FormulaC24H34N9O2+
Molecular Weight480.60 g/mol
Exact Mass480.28
IUPAC Name2-amino-1-[4-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)CN)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]c[nH+]c2n1
InChIInChI=1S/C24H33N9O2/c1-35-19-13-17(32-9-11-33(12-10-32)20(34)14-25)7-8-18(19)29-24-30-22-21(26-15-27-22)23(31-24)28-16-5-3-2-4-6-16/h7-8,13,15-16H,2-6,9-12,14,25H2,1H3,(H3,26,27,28,29,30,31)/p+1
InChIKeyFUJSPQPECFTTCG-UHFFFAOYSA-O
XLogP1.88
TPSA138.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-amino-1-[4-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

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
[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 70692558
2-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]-1-[(3R)-3-hydroxypiperidin-4-yl]piperidin-3-ol
CID 123975310
[1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 70688375
[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 68749690
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-N-cyclopropyl-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 140936168
2-amino-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 143061887
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[4-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone (CID 123920319) is 2-amino-1-[4-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[4-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[4-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone is COc1cc(N2CCN(C(=O)CN)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]c[nH+]c2n1.
What is the InChIKey of 2-amino-1-[4-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
The InChIKey is FUJSPQPECFTTCG-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H33N9O2/c1-35-19-13-17(32-9-11-33(12-10-32)20(34)14-25)7-8-18(19)29-24-30-22-21(26-15-27-22)23(31-24)28-16-5-3-2-4-6-16/h7-8,13,15-16H,2-6,9-12,14,25H2,1H3,(H3,26,27,28,29,30,31)/p+1.
What are the key properties of 2-amino-1-[4-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
2-amino-1-[4-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone has a molecular weight of 480.60 g/mol, XLogP of 1.88, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 123920319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).