3-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol

C33H43N9O — CID 155555183

IUPAC3-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol
SMILESNC1CCC(Nc2nc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)c3ncn(C4CCC(O)C4)c3n2)CC1
InChIInChI=1S/C33H43N9O/c34-24-6-8-26(9-7-24)37-33-38-31(30-32(39-33)42(22-35-30)28-14-15-29(43)20-28)36-25-10-12-27(13-11-25)41-18-16-40(17-19-41)21-23-4-2-1-3-5-23/h1-5,10-13,22,24,26,28-29,43H,6-9,14-21,34H2,(H2,36,37,38,39)
InChIKeySIVNXBQLZDLVRT-UHFFFAOYSA-N
MW581.77 g/mol
LogP4.66
Rot. Bonds8

About 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol

3-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol (PubChem CID 155555183) has the molecular formula C33H43N9O and a molecular weight of 581.77 g/mol. Its IUPAC name is 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol.

Molecular Properties

Compound Name3-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol
PubChem CID155555183
Molecular FormulaC33H43N9O
Molecular Weight581.77 g/mol
Exact Mass581.36
IUPAC Name3-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol
SMILESNC1CCC(Nc2nc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)c3ncn(C4CCC(O)C4)c3n2)CC1
InChIInChI=1S/C33H43N9O/c34-24-6-8-26(9-7-24)37-33-38-31(30-32(39-33)42(22-35-30)28-14-15-29(43)20-28)36-25-10-12-27(13-11-25)41-18-16-40(17-19-41)21-23-4-2-1-3-5-23/h1-5,10-13,22,24,26,28-29,43H,6-9,14-21,34H2,(H2,36,37,38,39)
InChIKeySIVNXBQLZDLVRT-UHFFFAOYSA-N
XLogP4.66
TPSA120.39 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.77
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol with MolForge

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Related Compounds

Roscovitine
CID 160355
Fadraciclib
CID 24983461
2-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine
CID 5097
Flt3-IN-3
CID 133081975
Bohemine
CID 2422
2,6,9-Trisubstituted purine deriv. 18
CID 6538923
(2S)-2-((9-(1-Methylethyl)-6-((phenylmethyl)amino)-9H-purin-2-yl)amino)-1-butanol
CID 6603989
(2R,3S)-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol
CID 9842276
(3RS,4R)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-hexan-3-ol
CID 12111409
(3RS,4R)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-2-methyl-hexan-3-ol
CID 12111411
(3RS,4R)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-2,2-dimethyl-hexan-3-ol
CID 12111413
N2-trans-(4-Amino-cyclohexyl)-N6-(4-morpholin-4-ylmethyl-phenyl)-9-phenyl-9H-purine-2,6-diamine
CID 24762173

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol?
The IUPAC name of 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol (CID 155555183) is 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol.
What is the SMILES notation for 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol?
The canonical SMILES for 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol is NC1CCC(Nc2nc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)c3ncn(C4CCC(O)C4)c3n2)CC1.
What is the InChIKey of 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol?
The InChIKey is SIVNXBQLZDLVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N9O/c34-24-6-8-26(9-7-24)37-33-38-31(30-32(39-33)42(22-35-30)28-14-15-29(43)20-28)36-25-10-12-27(13-11-25)41-18-16-40(17-19-41)21-23-4-2-1-3-5-23/h1-5,10-13,22,24,26,28-29,43H,6-9,14-21,34H2,(H2,36,37,38,39).
What are the key properties of 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol?
3-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol has a molecular weight of 581.77 g/mol, XLogP of 4.66, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]cyclopentan-1-ol is sourced from PubChem (CID 155555183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).