N-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methylphenyl]ethyl]-7H-purin-6-amine

C25H22ClF2N7 — CID 88536197

IUPACN-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methylphenyl]ethyl]-7H-purin-6-amine
SMILESCc1n[nH]c(C)c1-c1c(C)c(Cl)cc(C(C)Nc2ncnc3nc[nH]c23)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C25H22ClF2N7/c1-11-19(26)8-18(12(2)33-25-23-24(30-9-29-23)31-10-32-25)22(15-5-16(27)7-17(28)6-15)20(11)21-13(3)34-35-14(21)4/h5-10,12H,1-4H3,(H,34,35)(H2,29,30,31,32,33)
InChIKeyFWYDEQWUUCLEHZ-UHFFFAOYSA-N
MW493.95 g/mol
LogP6.44
Rot. Bonds5

About N-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methylphenyl]ethyl]-7H-purin-6-amine

N-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methylphenyl]ethyl]-7H-purin-6-amine (PubChem CID 88536197) has the molecular formula C25H22ClF2N7 and a molecular weight of 493.95 g/mol. Its IUPAC name is N-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methylphenyl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methylphenyl]ethyl]-7H-purin-6-amine
PubChem CID88536197
Molecular FormulaC25H22ClF2N7
Molecular Weight493.95 g/mol
Exact Mass493.16
IUPAC NameN-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methylphenyl]ethyl]-7H-purin-6-amine
SMILESCc1n[nH]c(C)c1-c1c(C)c(Cl)cc(C(C)Nc2ncnc3nc[nH]c23)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C25H22ClF2N7/c1-11-19(26)8-18(12(2)33-25-23-24(30-9-29-23)31-10-32-25)22(15-5-16(27)7-17(28)6-15)20(11)21-13(3)34-35-14(21)4/h5-10,12H,1-4H3,(H,34,35)(H2,29,30,31,32,33)
InChIKeyFWYDEQWUUCLEHZ-UHFFFAOYSA-N
XLogP6.44
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.95
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(2,6-difluoro-4-pyridinyl)phenyl]ethyl]-7H-purin-6-amine
CID 67969248
N-[4-[3-chloro-2-methyl-6-phenyl-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]phenyl]acetamide
CID 88536364
N-[1-[5-chloro-3-(2-fluoro-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
CID 88536261
5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorobenzamide
CID 57380535
5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluoro-N,N-dimethylbenzamide
CID 88536284
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-3-(3-ethoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
CID 88536317
N-[1-[2-(3-chloro-5-fluorophenyl)-8-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 76599383
[4-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 88536215
N-[1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-7H-purin-6-amine
CID 67511145
6-(3-chloro-5-fluorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 50996437
N-[1-[3-(2-aminopyrimidin-5-yl)-5-fluoro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
CID 88536221

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methylphenyl]ethyl]-7H-purin-6-amine?
The IUPAC name of 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) is N-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methylphenyl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methylphenyl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methylphenyl]ethyl]-7H-purin-6-amine is Cc1n[nH]c(C)c1-c1c(C)c(Cl)cc(C(C)Nc2ncnc3nc[nH]c23)c1-c1cc(F)cc(F)c1.
What is the InChIKey of N-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methylphenyl]ethyl]-7H-purin-6-amine?
The InChIKey is FWYDEQWUUCLEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N7/c1-11-19(26)8-18(12(2)33-25-23-24(30-9-29-23)31-10-32-25)22(15-5-16(27)7-17(28)6-15)20(11)21-13(3)34-35-14(21)4/h5-10,12H,1-4H3,(H,34,35)(H2,29,30,31,32,33).
What are the key properties of N-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methylphenyl]ethyl]-7H-purin-6-amine?
N-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methylphenyl]ethyl]-7H-purin-6-amine has a molecular weight of 493.95 g/mol, XLogP of 6.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methylphenyl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 88536197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).