N-[4-[3-chloro-2-methyl-6-phenyl-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]phenyl]acetamide

C28H25ClN6O — CID 88536364

IUPACN-[4-[3-chloro-2-methyl-6-phenyl-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2c(C)c(Cl)cc(C(C)Nc3ncnc4nc[nH]c34)c2-c2ccccc2)cc1
InChIInChI=1S/C28H25ClN6O/c1-16-23(29)13-22(17(2)34-28-26-27(31-14-30-26)32-15-33-28)25(19-7-5-4-6-8-19)24(16)20-9-11-21(12-10-20)35-18(3)36/h4-15,17H,1-3H3,(H,35,36)(H2,30,31,32,33,34)
InChIKeyIADNDZGDLGWCHO-UHFFFAOYSA-N
MW497.00 g/mol
LogP6.78
Rot. Bonds6

About N-[4-[3-chloro-2-methyl-6-phenyl-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]phenyl]acetamide

N-[4-[3-chloro-2-methyl-6-phenyl-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]phenyl]acetamide (PubChem CID 88536364) has the molecular formula C28H25ClN6O and a molecular weight of 497.00 g/mol. Its IUPAC name is N-[4-[3-chloro-2-methyl-6-phenyl-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-chloro-2-methyl-6-phenyl-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]phenyl]acetamide
PubChem CID88536364
Molecular FormulaC28H25ClN6O
Molecular Weight497.00 g/mol
Exact Mass496.18
IUPAC NameN-[4-[3-chloro-2-methyl-6-phenyl-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2c(C)c(Cl)cc(C(C)Nc3ncnc4nc[nH]c34)c2-c2ccccc2)cc1
InChIInChI=1S/C28H25ClN6O/c1-16-23(29)13-22(17(2)34-28-26-27(31-14-30-26)32-15-33-28)25(19-7-5-4-6-8-19)24(16)20-9-11-21(12-10-20)35-18(3)36/h4-15,17H,1-3H3,(H,35,36)(H2,30,31,32,33,34)
InChIKeyIADNDZGDLGWCHO-UHFFFAOYSA-N
XLogP6.78
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.00
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide
CID 88536177
N-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methylphenyl]ethyl]-7H-purin-6-amine
CID 88536197
5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorobenzamide
CID 57380535
N-[1-[5-chloro-3-(3-ethoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
CID 88536317
5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluoro-N,N-dimethylbenzamide
CID 88536284
N-[1-[5-chloro-3-(2-fluoro-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
CID 88536261
[4-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 88536215
N-[(1R)-1-phenylethyl]-7H-purin-6-amine
CID 2155048
N-[(1R)-1-(6-fluoro-4-phenylquinolin-3-yl)ethyl]-7H-purin-6-amine;N-[(1S)-1-(6-fluoro-4-phenylquinolin-3-yl)ethyl]-7H-purin-6-amine
CID 158562573
N-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(2,6-difluoro-4-pyridinyl)phenyl]ethyl]-7H-purin-6-amine
CID 67969248
2-[[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]amino]acetic acid
CID 66821996
1-(3,4-dichlorophenyl)-3-(7H-purin-6-yl)urea
CID 11034643

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-2-methyl-6-phenyl-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]phenyl]acetamide?
The IUPAC name of N-[4-[3-chloro-2-methyl-6-phenyl-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]phenyl]acetamide (CID 88536364) is N-[4-[3-chloro-2-methyl-6-phenyl-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-chloro-2-methyl-6-phenyl-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-chloro-2-methyl-6-phenyl-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]phenyl]acetamide is CC(=O)Nc1ccc(-c2c(C)c(Cl)cc(C(C)Nc3ncnc4nc[nH]c34)c2-c2ccccc2)cc1.
What is the InChIKey of N-[4-[3-chloro-2-methyl-6-phenyl-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]phenyl]acetamide?
The InChIKey is IADNDZGDLGWCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O/c1-16-23(29)13-22(17(2)34-28-26-27(31-14-30-26)32-15-33-28)25(19-7-5-4-6-8-19)24(16)20-9-11-21(12-10-20)35-18(3)36/h4-15,17H,1-3H3,(H,35,36)(H2,30,31,32,33,34).
What are the key properties of N-[4-[3-chloro-2-methyl-6-phenyl-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]phenyl]acetamide?
N-[4-[3-chloro-2-methyl-6-phenyl-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]phenyl]acetamide has a molecular weight of 497.00 g/mol, XLogP of 6.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-chloro-2-methyl-6-phenyl-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]phenyl]acetamide is sourced from PubChem (CID 88536364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).