[4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-9-ium-6-yl]amino]phenyl]-piperidin-1-ylmethanone

C23H31N8O+ — CID 123844869

IUPAC[4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-9-ium-6-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESNC1CCC(Nc2nc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3[nH]c[nH+]c3n2)CC1
InChIInChI=1S/C23H30N8O/c24-16-6-10-18(11-7-16)28-23-29-20-19(25-14-26-20)21(30-23)27-17-8-4-15(5-9-17)22(32)31-12-2-1-3-13-31/h4-5,8-9,14,16,18H,1-3,6-7,10-13,24H2,(H3,25,26,27,28,29,30)/p+1
InChIKeyFLAVLSZAKGPFMT-UHFFFAOYSA-O
MW435.56 g/mol
LogP2.82
Rot. Bonds5

About [4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-9-ium-6-yl]amino]phenyl]-piperidin-1-ylmethanone

[4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-9-ium-6-yl]amino]phenyl]-piperidin-1-ylmethanone (PubChem CID 123844869) has the molecular formula C23H31N8O+ and a molecular weight of 435.56 g/mol. Its IUPAC name is [4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-9-ium-6-yl]amino]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-9-ium-6-yl]amino]phenyl]-piperidin-1-ylmethanone
PubChem CID123844869
Molecular FormulaC23H31N8O+
Molecular Weight435.56 g/mol
Exact Mass435.26
IUPAC Name[4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-9-ium-6-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESNC1CCC(Nc2nc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3[nH]c[nH+]c3n2)CC1
InChIInChI=1S/C23H30N8O/c24-16-6-10-18(11-7-16)28-23-29-20-19(25-14-26-20)21(30-23)27-17-8-4-15(5-9-17)22(32)31-12-2-1-3-13-31/h4-5,8-9,14,16,18H,1-3,6-7,10-13,24H2,(H3,25,26,27,28,29,30)/p+1
InChIKeyFLAVLSZAKGPFMT-UHFFFAOYSA-O
XLogP2.82
TPSA126.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-9-ium-6-yl]amino]phenyl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

N-[4-[[6-(cyclopentylamino)-7H-purin-9-ium-2-yl]amino]phenyl]methanesulfonamide
CID 123779762
4-[ethyl(methyl)amino]-N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]benzamide
CID 123157809
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(4-tert-butylphenyl)methanone
CID 10187811
1-[4-(cyclopentylamino)-2-[4-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-3-ethyl-1-methylurea
CID 143652668
azepan-1-yl-(4-hydrazinylphenyl)methanone
CID 62249723
2-amino-1-[4-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 123920319
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
[4-(hydroxyamino)phenyl]-piperidin-1-ylmethanone
CID 155525147
N-cyclopropyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 109043261
2-[(4-aminocyclohexyl)amino]-4-anilinopyrimidine-5-carboxamide
CID 66576399
[4-[(2-chloroquinazolin-4-yl)amino]phenyl]-piperidin-1-ylmethanone
CID 85471593
[4-[[6-amino-6-(4-aminocyclohexyl)-5H-imidazo[1,2-b]pyridazin-8-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 151962972

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-9-ium-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-9-ium-6-yl]amino]phenyl]-piperidin-1-ylmethanone (CID 123844869) is [4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-9-ium-6-yl]amino]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-9-ium-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-9-ium-6-yl]amino]phenyl]-piperidin-1-ylmethanone is NC1CCC(Nc2nc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3[nH]c[nH+]c3n2)CC1.
What is the InChIKey of [4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-9-ium-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
The InChIKey is FLAVLSZAKGPFMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N8O/c24-16-6-10-18(11-7-16)28-23-29-20-19(25-14-26-20)21(30-23)27-17-8-4-15(5-9-17)22(32)31-12-2-1-3-13-31/h4-5,8-9,14,16,18H,1-3,6-7,10-13,24H2,(H3,25,26,27,28,29,30)/p+1.
What are the key properties of [4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-9-ium-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
[4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-9-ium-6-yl]amino]phenyl]-piperidin-1-ylmethanone has a molecular weight of 435.56 g/mol, XLogP of 2.82, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[(4-aminocyclohexyl)amino]-7H-purin-9-ium-6-yl]amino]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 123844869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).