N-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine

C25H44ClN7 — CID 18002086

IUPACN-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine
SMILESCCC1CCN(Nc2nc(Cl)nc3c2ncn3C2CCCC2)CC1.CCCCNCCCC
InChIInChI=1S/C17H25ClN6.C8H19N/c1-2-12-7-9-23(10-8-12)22-15-14-16(21-17(18)20-15)24(11-19-14)13-5-3-4-6-13;1-3-5-7-9-8-6-4-2/h11-13H,2-10H2,1H3,(H,20,21,22);9H,3-8H2,1-2H3
InChIKeyPEOUDMMQPAUPIA-UHFFFAOYSA-N
MW478.13 g/mol
LogP6.22
Rot. Bonds10

About N-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine

N-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine (PubChem CID 18002086) has the molecular formula C25H44ClN7 and a molecular weight of 478.13 g/mol. Its IUPAC name is N-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine.

Molecular Properties

Compound NameN-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine
PubChem CID18002086
Molecular FormulaC25H44ClN7
Molecular Weight478.13 g/mol
Exact Mass477.33
IUPAC NameN-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine
SMILESCCC1CCN(Nc2nc(Cl)nc3c2ncn3C2CCCC2)CC1.CCCCNCCCC
InChIInChI=1S/C17H25ClN6.C8H19N/c1-2-12-7-9-23(10-8-12)22-15-14-16(21-17(18)20-15)24(11-19-14)13-5-3-4-6-13;1-3-5-7-9-8-6-4-2/h11-13H,2-10H2,1H3,(H,20,21,22);9H,3-8H2,1-2H3
InChIKeyPEOUDMMQPAUPIA-UHFFFAOYSA-N
XLogP6.22
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.13
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-9-cyclopentyl-N-(4-pentylpiperidin-1-yl)purin-6-amine;N-propylpropan-1-amine
CID 18001693
2-chloro-9-cyclopentyl-N-[4-(3-piperidin-1-ylpropyl)piperidin-1-yl]purin-6-amine
CID 18001939
2-chloro-9-cyclopentyl-N-[4-(1-methoxypropyl)piperidin-1-yl]purin-6-amine
CID 18001801
2-chloro-9-cyclopentyl-N-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]purin-6-amine
CID 18001854
2-chloro-9-cyclopentyl-N-[4-[(2-methyl-5H-1,3-thiazol-2-yl)methyl]piperidin-1-yl]purin-6-amine
CID 91039080
2-chloro-9-cyclopentyl-N-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]purin-6-amine
CID 18002167
2-chloro-9-cyclopentyl-N-(3-phenylpropyl)purin-6-amine
CID 18473321
2-N-(4-aminocyclohexyl)-6-N-[4-(1-butoxypropyl)piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine
CID 18002178
9-cyclopentyl-N-pentylpurin-6-amine
CID 142647479
2-chloro-7-cyclopentyl-N-pentylpurin-6-amine
CID 82460484
2-chloro-9-cyclopentyl-N-[(4-methoxyphenyl)methyl]purin-6-amine
CID 18001903
N-[4-[(2-chloro-9-cyclohexylpurin-6-yl)amino]phenyl]acetamide
CID 117089119

Frequently Asked Questions

What is the IUPAC name of N-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine?
The IUPAC name of N-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine (CID 18002086) is N-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine.
What is the SMILES notation for N-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine?
The canonical SMILES for N-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine is CCC1CCN(Nc2nc(Cl)nc3c2ncn3C2CCCC2)CC1.CCCCNCCCC.
What is the InChIKey of N-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine?
The InChIKey is PEOUDMMQPAUPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN6.C8H19N/c1-2-12-7-9-23(10-8-12)22-15-14-16(21-17(18)20-15)24(11-19-14)13-5-3-4-6-13;1-3-5-7-9-8-6-4-2/h11-13H,2-10H2,1H3,(H,20,21,22);9H,3-8H2,1-2H3.
What are the key properties of N-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine?
N-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine has a molecular weight of 478.13 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine is sourced from PubChem (CID 18002086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).