2-N-(1-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]purine-2,6-diamine

C27H45N9 — CID 18002277

IUPAC2-N-(1-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]purine-2,6-diamine
SMILESNC1(Nc2nc(NN3CCC(CCN4CCCC4)CC3)c3ncn(C4CCCC4)c3n2)CCCCC1
InChIInChI=1S/C27H45N9/c28-27(13-4-1-5-14-27)32-26-30-24(23-25(31-26)36(20-29-23)22-8-2-3-9-22)33-35-18-11-21(12-19-35)10-17-34-15-6-7-16-34/h20-22H,1-19,28H2,(H2,30,31,32,33)
InChIKeySPNSTOOMNWMAKO-UHFFFAOYSA-N
MW495.72 g/mol
LogP4.50
Rot. Bonds8

About 2-N-(1-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]purine-2,6-diamine

2-N-(1-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]purine-2,6-diamine (PubChem CID 18002277) has the molecular formula C27H45N9 and a molecular weight of 495.72 g/mol. Its IUPAC name is 2-N-(1-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(1-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]purine-2,6-diamine
PubChem CID18002277
Molecular FormulaC27H45N9
Molecular Weight495.72 g/mol
Exact Mass495.38
IUPAC Name2-N-(1-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]purine-2,6-diamine
SMILESNC1(Nc2nc(NN3CCC(CCN4CCCC4)CC3)c3ncn(C4CCCC4)c3n2)CCCCC1
InChIInChI=1S/C27H45N9/c28-27(13-4-1-5-14-27)32-26-30-24(23-25(31-26)36(20-29-23)22-8-2-3-9-22)33-35-18-11-21(12-19-35)10-17-34-15-6-7-16-34/h20-22H,1-19,28H2,(H2,30,31,32,33)
InChIKeySPNSTOOMNWMAKO-UHFFFAOYSA-N
XLogP4.50
TPSA100.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.72
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-chloro-9-cyclopentyl-N-[4-(3-piperidin-1-ylpropyl)piperidin-1-yl]purin-6-amine
CID 18001939
2-chloro-9-cyclopentyl-N-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]purin-6-amine
CID 18001854
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2-methylphenyl)methyl]piperidin-1-yl]purine-2,6-diamine
CID 18001664
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2,6-diamine;trihydrochloride
CID 18002096
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(6-phenylmethoxyhexyl)piperidin-1-yl]purine-2,6-diamine
CID 18002188
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine
CID 18001755
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]purine-2,6-diamine
CID 18002070
2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine
CID 18001859
2-chloro-9-cyclopentyl-N-(4-pentylpiperidin-1-yl)purin-6-amine;N-propylpropan-1-amine
CID 18001693
2-chloro-9-cyclopentyl-N-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]purin-6-amine
CID 18002167
2-chloro-9-cyclopentyl-6-[2-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pyrrol-2-yl]purine
CID 57231582
N-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine
CID 18002086

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]purine-2,6-diamine?
The IUPAC name of 2-N-(1-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]purine-2,6-diamine (CID 18002277) is 2-N-(1-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]purine-2,6-diamine.
What is the SMILES notation for 2-N-(1-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]purine-2,6-diamine?
The canonical SMILES for 2-N-(1-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]purine-2,6-diamine is NC1(Nc2nc(NN3CCC(CCN4CCCC4)CC3)c3ncn(C4CCCC4)c3n2)CCCCC1.
What is the InChIKey of 2-N-(1-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]purine-2,6-diamine?
The InChIKey is SPNSTOOMNWMAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N9/c28-27(13-4-1-5-14-27)32-26-30-24(23-25(31-26)36(20-29-23)22-8-2-3-9-22)33-35-18-11-21(12-19-35)10-17-34-15-6-7-16-34/h20-22H,1-19,28H2,(H2,30,31,32,33).
What are the key properties of 2-N-(1-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]purine-2,6-diamine?
2-N-(1-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]purine-2,6-diamine has a molecular weight of 495.72 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]purine-2,6-diamine is sourced from PubChem (CID 18002277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).