6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-7H-purin-9-ium-2,6-diamine

C28H42N9O+ — CID 123442240

IUPAC6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-7H-purin-9-ium-2,6-diamine
SMILESCOc1cc(N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]c[nH+]c2n1
InChIInChI=1S/C28H41N9O/c1-35-12-10-21(11-13-35)36-14-16-37(17-15-36)22-8-9-23(24(18-22)38-2)32-28-33-26-25(29-19-30-26)27(34-28)31-20-6-4-3-5-7-20/h8-9,18-21H,3-7,10-17H2,1-2H3,(H3,29,30,31,32,33,34)/p+1
InChIKeyHVUVTQDYTVDHGG-UHFFFAOYSA-O
MW520.71 g/mol
LogP3.48
Rot. Bonds7

About 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-7H-purin-9-ium-2,6-diamine

6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-7H-purin-9-ium-2,6-diamine (PubChem CID 123442240) has the molecular formula C28H42N9O+ and a molecular weight of 520.71 g/mol. Its IUPAC name is 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-7H-purin-9-ium-2,6-diamine.

Molecular Properties

Compound Name6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-7H-purin-9-ium-2,6-diamine
PubChem CID123442240
Molecular FormulaC28H42N9O+
Molecular Weight520.71 g/mol
Exact Mass520.35
IUPAC Name6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-7H-purin-9-ium-2,6-diamine
SMILESCOc1cc(N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]c[nH+]c2n1
InChIInChI=1S/C28H41N9O/c1-35-12-10-21(11-13-35)36-14-16-37(17-15-36)22-8-9-23(24(18-22)38-2)32-28-33-26-25(29-19-30-26)27(34-28)31-20-6-4-3-5-7-20/h8-9,18-21H,3-7,10-17H2,1-2H3,(H3,29,30,31,32,33,34)/p+1
InChIKeyHVUVTQDYTVDHGG-UHFFFAOYSA-O
XLogP3.48
TPSA98.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.71
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-7H-purin-9-ium-2,6-diamine 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
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-[4-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanol
CID 123232202
[1-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]piperidin-3-yl]methanol
CID 123507992
[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
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 170156097
[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
N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyridin-2-amine
CID 175810607
4-N-(2-fluorophenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]quinazoline-2,4-diamine
CID 59284628
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

Frequently Asked Questions

What is the IUPAC name of 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-7H-purin-9-ium-2,6-diamine?
The IUPAC name of 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) is 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-7H-purin-9-ium-2,6-diamine.
What is the SMILES notation for 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-7H-purin-9-ium-2,6-diamine?
The canonical SMILES for 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-7H-purin-9-ium-2,6-diamine is COc1cc(N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]c[nH+]c2n1.
What is the InChIKey of 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-7H-purin-9-ium-2,6-diamine?
The InChIKey is HVUVTQDYTVDHGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H41N9O/c1-35-12-10-21(11-13-35)36-14-16-37(17-15-36)22-8-9-23(24(18-22)38-2)32-28-33-26-25(29-19-30-26)27(34-28)31-20-6-4-3-5-7-20/h8-9,18-21H,3-7,10-17H2,1-2H3,(H3,29,30,31,32,33,34)/p+1.
What are the key properties of 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-7H-purin-9-ium-2,6-diamine?
6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-7H-purin-9-ium-2,6-diamine has a molecular weight of 520.71 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-7H-purin-9-ium-2,6-diamine is sourced from PubChem (CID 123442240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).