4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-pentylpiperidine-1-carboxamide

C27H45N9O — CID 69020100

IUPAC4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-pentylpiperidine-1-carboxamide
SMILESCCCCCNC(=O)N1CCC(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1
InChIInChI=1S/C27H45N9O/c1-2-3-6-15-29-27(37)35-16-13-21(14-17-35)31-24-23-25(36(18-30-23)22-7-4-5-8-22)34-26(33-24)32-20-11-9-19(28)10-12-20/h18-22H,2-17,28H2,1H3,(H,29,37)(H2,31,32,33,34)
InChIKeyPUXDCKXJLCAGFK-UHFFFAOYSA-N
MW511.72 g/mol
LogP4.40
Rot. Bonds9

About 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-pentylpiperidine-1-carboxamide

4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-pentylpiperidine-1-carboxamide (PubChem CID 69020100) has the molecular formula C27H45N9O and a molecular weight of 511.72 g/mol. Its IUPAC name is 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-pentylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-pentylpiperidine-1-carboxamide
PubChem CID69020100
Molecular FormulaC27H45N9O
Molecular Weight511.72 g/mol
Exact Mass511.37
IUPAC Name4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-pentylpiperidine-1-carboxamide
SMILESCCCCCNC(=O)N1CCC(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1
InChIInChI=1S/C27H45N9O/c1-2-3-6-15-29-27(37)35-16-13-21(14-17-35)31-24-23-25(36(18-30-23)22-7-4-5-8-22)34-26(33-24)32-20-11-9-19(28)10-12-20/h18-22H,2-17,28H2,1H3,(H,29,37)(H2,31,32,33,34)
InChIKeyPUXDCKXJLCAGFK-UHFFFAOYSA-N
XLogP4.40
TPSA126.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.72
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-pentylpiperidine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-ethylpiperidine-1-carboxamide
CID 69021040
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one
CID 10144126
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one;dihydrochloride
CID 10144125
4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide;dihydrochloride
CID 69022365
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-hexylpurine-2,6-diamine;dihydrochloride
CID 18473399
ethyl 3-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-oxopropanoate
CID 10121127
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] butyl carbonate
CID 69020294
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-methylbut-2-en-1-one;dihydrochloride
CID 10166237
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]but-2-en-1-one;dihydrochloride
CID 69019122
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-2-phenylbutan-1-one
CID 10282549
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-[3-(dibutylamino)propyl]piperidin-4-yl]purine-2,6-diamine
CID 10239878
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(4-tert-butylphenyl)methanone
CID 10187811

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-pentylpiperidine-1-carboxamide?
The IUPAC name of 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-pentylpiperidine-1-carboxamide (CID 69020100) is 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-pentylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-pentylpiperidine-1-carboxamide?
The canonical SMILES for 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-pentylpiperidine-1-carboxamide is CCCCCNC(=O)N1CCC(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1.
What is the InChIKey of 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-pentylpiperidine-1-carboxamide?
The InChIKey is PUXDCKXJLCAGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N9O/c1-2-3-6-15-29-27(37)35-16-13-21(14-17-35)31-24-23-25(36(18-30-23)22-7-4-5-8-22)34-26(33-24)32-20-11-9-19(28)10-12-20/h18-22H,2-17,28H2,1H3,(H,29,37)(H2,31,32,33,34).
What are the key properties of 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-pentylpiperidine-1-carboxamide?
4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-pentylpiperidine-1-carboxamide has a molecular weight of 511.72 g/mol, XLogP of 4.40, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-pentylpiperidine-1-carboxamide is sourced from PubChem (CID 69020100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).