2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-[3-(dibutylamino)propyl]piperidin-4-yl]purine-2,6-diamine

C32H57N9 — CID 10239878

IUPAC2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-[3-(dibutylamino)propyl]piperidin-4-yl]purine-2,6-diamine
SMILESCCCCN(CCCC)CCCN1CCC(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1
InChIInChI=1S/C32H57N9/c1-3-5-18-39(19-6-4-2)20-9-21-40-22-16-27(17-23-40)35-30-29-31(41(24-34-29)28-10-7-8-11-28)38-32(37-30)36-26-14-12-25(33)13-15-26/h24-28H,3-23,33H2,1-2H3,(H2,35,36,37,38)
InChIKeyNESMUUKUQLHCHN-UHFFFAOYSA-N
MW567.87 g/mol
LogP5.79
Rot. Bonds15

About 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-[3-(dibutylamino)propyl]piperidin-4-yl]purine-2,6-diamine

2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-[3-(dibutylamino)propyl]piperidin-4-yl]purine-2,6-diamine (PubChem CID 10239878) has the molecular formula C32H57N9 and a molecular weight of 567.87 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-[3-(dibutylamino)propyl]piperidin-4-yl]purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-[3-(dibutylamino)propyl]piperidin-4-yl]purine-2,6-diamine
PubChem CID10239878
Molecular FormulaC32H57N9
Molecular Weight567.87 g/mol
Exact Mass567.47
IUPAC Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-[3-(dibutylamino)propyl]piperidin-4-yl]purine-2,6-diamine
SMILESCCCCN(CCCC)CCCN1CCC(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1
InChIInChI=1S/C32H57N9/c1-3-5-18-39(19-6-4-2)20-9-21-40-22-16-27(17-23-40)35-30-29-31(41(24-34-29)28-10-7-8-11-28)38-32(37-30)36-26-14-12-25(33)13-15-26/h24-28H,3-23,33H2,1-2H3,(H2,35,36,37,38)
InChIKeyNESMUUKUQLHCHN-UHFFFAOYSA-N
XLogP5.79
TPSA100.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.87
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-[3-(dibutylamino)propyl]piperidin-4-yl]purine-2,6-diamine with MolForge

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Related Compounds

6-N-(4-aminocyclohexyl)-9-cyclopentyl-2-N-[1-[3-(diethylamino)propyl]piperidin-4-yl]purine-2,6-diamine
CID 10128431
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(4-ethoxybutyl)piperidin-4-yl]purine-2,6-diamine
CID 10195908
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(cyclopropylmethyl)piperidin-4-yl]purine-2,6-diamine
CID 22896340
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
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-hexylpurine-2,6-diamine;dihydrochloride
CID 18473399
4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-pentylpiperidine-1-carboxamide
CID 69020100
6-N-(4-aminocyclohexyl)-9-cyclopentyl-2-N-[1-[4-(2-phenylethoxy)butyl]piperidin-4-yl]purine-2,6-diamine
CID 10153104
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] butyl carbonate
CID 69020294
4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-ethylpiperidine-1-carboxamide
CID 69021040
2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine
CID 22896351
ethyl 3-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-oxopropanoate
CID 10121127

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-[3-(dibutylamino)propyl]piperidin-4-yl]purine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-[3-(dibutylamino)propyl]piperidin-4-yl]purine-2,6-diamine (CID 10239878) is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-[3-(dibutylamino)propyl]piperidin-4-yl]purine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-[3-(dibutylamino)propyl]piperidin-4-yl]purine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-[3-(dibutylamino)propyl]piperidin-4-yl]purine-2,6-diamine is CCCCN(CCCC)CCCN1CCC(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-[3-(dibutylamino)propyl]piperidin-4-yl]purine-2,6-diamine?
The InChIKey is NESMUUKUQLHCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57N9/c1-3-5-18-39(19-6-4-2)20-9-21-40-22-16-27(17-23-40)35-30-29-31(41(24-34-29)28-10-7-8-11-28)38-32(37-30)36-26-14-12-25(33)13-15-26/h24-28H,3-23,33H2,1-2H3,(H2,35,36,37,38).
What are the key properties of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-[3-(dibutylamino)propyl]piperidin-4-yl]purine-2,6-diamine?
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-[3-(dibutylamino)propyl]piperidin-4-yl]purine-2,6-diamine has a molecular weight of 567.87 g/mol, XLogP of 5.79, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-[3-(dibutylamino)propyl]piperidin-4-yl]purine-2,6-diamine is sourced from PubChem (CID 10239878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).