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

C28H40N10O2 — CID 70692558

IUPAC[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc(N2CCN(C(=O)N3CCN(C)CC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C28H40N10O2/c1-35-10-12-37(13-11-35)28(39)38-16-14-36(15-17-38)21-8-9-22(23(18-21)40-2)32-27-33-25-24(29-19-30-25)26(34-27)31-20-6-4-3-5-7-20/h8-9,18-20H,3-7,10-17H2,1-2H3,(H3,29,30,31,32,33,34)
InChIKeyVFAIFTLUNPEWAJ-UHFFFAOYSA-N
MW548.70 g/mol
LogP3.34
Rot. Bonds6

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

[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 70692558) has the molecular formula C28H40N10O2 and a molecular weight of 548.70 g/mol. Its IUPAC name is [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID70692558
Molecular FormulaC28H40N10O2
Molecular Weight548.70 g/mol
Exact Mass548.33
IUPAC Name[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc(N2CCN(C(=O)N3CCN(C)CC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C28H40N10O2/c1-35-10-12-37(13-11-35)28(39)38-16-14-36(15-17-38)21-8-9-22(23(18-21)40-2)32-27-33-25-24(29-19-30-25)26(34-27)31-20-6-4-3-5-7-20/h8-9,18-20H,3-7,10-17H2,1-2H3,(H3,29,30,31,32,33,34)
InChIKeyVFAIFTLUNPEWAJ-UHFFFAOYSA-N
XLogP3.34
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.70
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 68749690
[1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 70688375
6-N-cyclohexyl-2-N-(2-methoxy-4-methylphenyl)-7H-purine-2,6-diamine
CID 91243419
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
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
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
1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone
CID 59160532
1-[4-[4-[[5-fluoro-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118105735
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
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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone (CID 70692558) is [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone is COc1cc(N2CCN(C(=O)N3CCN(C)CC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1.
What is the InChIKey of [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is VFAIFTLUNPEWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N10O2/c1-35-10-12-37(13-11-35)28(39)38-16-14-36(15-17-38)21-8-9-22(23(18-21)40-2)32-27-33-25-24(29-19-30-25)26(34-27)31-20-6-4-3-5-7-20/h8-9,18-20H,3-7,10-17H2,1-2H3,(H3,29,30,31,32,33,34).
What are the key properties of [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone?
[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 548.70 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 70692558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).