N-[4-[(2-chloro-9-cyclohexylpurin-6-yl)amino]phenyl]acetamide

C19H21ClN6O — CID 117089119

IUPACN-[4-[(2-chloro-9-cyclohexylpurin-6-yl)amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(Cl)nc3c2ncn3C2CCCCC2)cc1
InChIInChI=1S/C19H21ClN6O/c1-12(27)22-13-7-9-14(10-8-13)23-17-16-18(25-19(20)24-17)26(11-21-16)15-5-3-2-4-6-15/h7-11,15H,2-6H2,1H3,(H,22,27)(H,23,24,25)
InChIKeyYJHYKJMZAKVTJE-UHFFFAOYSA-N
MW384.87 g/mol
LogP4.69
Rot. Bonds4

About N-[4-[(2-chloro-9-cyclohexylpurin-6-yl)amino]phenyl]acetamide

N-[4-[(2-chloro-9-cyclohexylpurin-6-yl)amino]phenyl]acetamide (PubChem CID 117089119) has the molecular formula C19H21ClN6O and a molecular weight of 384.87 g/mol. Its IUPAC name is N-[4-[(2-chloro-9-cyclohexylpurin-6-yl)amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2-chloro-9-cyclohexylpurin-6-yl)amino]phenyl]acetamide
PubChem CID117089119
Molecular FormulaC19H21ClN6O
Molecular Weight384.87 g/mol
Exact Mass384.15
IUPAC NameN-[4-[(2-chloro-9-cyclohexylpurin-6-yl)amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(Cl)nc3c2ncn3C2CCCCC2)cc1
InChIInChI=1S/C19H21ClN6O/c1-12(27)22-13-7-9-14(10-8-13)23-17-16-18(25-19(20)24-17)26(11-21-16)15-5-3-2-4-6-15/h7-11,15H,2-6H2,1H3,(H,22,27)(H,23,24,25)
InChIKeyYJHYKJMZAKVTJE-UHFFFAOYSA-N
XLogP4.69
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[9-cyclohexyl-2-(4-morpholin-4-ylanilino)purin-6-yl]amino]phenyl]acetamide
CID 117086882
2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol
CID 159770300
9-cyclopentyl-6-N-(4-phenylphenyl)purine-2,6-diamine
CID 57147797
2-chloro-9-cyclopentyl-N-[(4-methoxyphenyl)methyl]purin-6-amine
CID 18001903
4-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]benzamide
CID 117093893
2-chloro-N-(4-chlorophenyl)-9-methylpurin-6-amine
CID 59293637
2-chloro-9-cyclopentyl-N-(3-phenylpropyl)purin-6-amine
CID 18473321
N-[(6-bromo-3-pyridinyl)methyl]-2-chloro-9-cyclopentylpurin-6-amine
CID 90332878
9-cyclohexyl-N-(4-morpholin-4-ylphenyl)-2-phenylpurin-6-amine
CID 117085834
3-[[2-chloro-9-(oxolan-2-yl)purin-6-yl]amino]phenol
CID 146574627
2-chloro-9-cyclopentyl-N-[4-(1-methoxypropyl)piperidin-1-yl]purin-6-amine
CID 18001801
2-chloro-N-[2-[[4-(2-chloroethoxy)phenyl]methoxy]phenyl]-9-cyclopentylpurin-6-amine
CID 11340966

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-chloro-9-cyclohexylpurin-6-yl)amino]phenyl]acetamide?
The IUPAC name of N-[4-[(2-chloro-9-cyclohexylpurin-6-yl)amino]phenyl]acetamide (CID 117089119) is N-[4-[(2-chloro-9-cyclohexylpurin-6-yl)amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[(2-chloro-9-cyclohexylpurin-6-yl)amino]phenyl]acetamide?
The canonical SMILES for N-[4-[(2-chloro-9-cyclohexylpurin-6-yl)amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2nc(Cl)nc3c2ncn3C2CCCCC2)cc1.
What is the InChIKey of N-[4-[(2-chloro-9-cyclohexylpurin-6-yl)amino]phenyl]acetamide?
The InChIKey is YJHYKJMZAKVTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O/c1-12(27)22-13-7-9-14(10-8-13)23-17-16-18(25-19(20)24-17)26(11-21-16)15-5-3-2-4-6-15/h7-11,15H,2-6H2,1H3,(H,22,27)(H,23,24,25).
What are the key properties of N-[4-[(2-chloro-9-cyclohexylpurin-6-yl)amino]phenyl]acetamide?
N-[4-[(2-chloro-9-cyclohexylpurin-6-yl)amino]phenyl]acetamide has a molecular weight of 384.87 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-chloro-9-cyclohexylpurin-6-yl)amino]phenyl]acetamide is sourced from PubChem (CID 117089119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).