N-[1-[5-chloro-2-(3-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine

C24H21ClFN7 — CID 88536250

IUPACN-[1-[5-chloro-2-(3-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine
SMILESCc1c(Cl)cc(C(C)Nc2ncnc3nc[nH]c23)c(-c2cccc(F)c2)c1-c1cnn(C)c1
InChIInChI=1S/C24H21ClFN7/c1-13-19(25)8-18(14(2)32-24-22-23(28-11-27-22)29-12-30-24)21(15-5-4-6-17(26)7-15)20(13)16-9-31-33(3)10-16/h4-12,14H,1-3H3,(H2,27,28,29,30,32)
InChIKeyHCLROUKZVUKABY-UHFFFAOYSA-N
MW461.93 g/mol
LogP5.69
Rot. Bonds5

About N-[1-[5-chloro-2-(3-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine

N-[1-[5-chloro-2-(3-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine (PubChem CID 88536250) has the molecular formula C24H21ClFN7 and a molecular weight of 461.93 g/mol. Its IUPAC name is N-[1-[5-chloro-2-(3-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[5-chloro-2-(3-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine
PubChem CID88536250
Molecular FormulaC24H21ClFN7
Molecular Weight461.93 g/mol
Exact Mass461.15
IUPAC NameN-[1-[5-chloro-2-(3-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine
SMILESCc1c(Cl)cc(C(C)Nc2ncnc3nc[nH]c23)c(-c2cccc(F)c2)c1-c1cnn(C)c1
InChIInChI=1S/C24H21ClFN7/c1-13-19(25)8-18(14(2)32-24-22-23(28-11-27-22)29-12-30-24)21(15-5-4-6-17(26)7-15)20(13)16-9-31-33(3)10-16/h4-12,14H,1-3H3,(H2,27,28,29,30,32)
InChIKeyHCLROUKZVUKABY-UHFFFAOYSA-N
XLogP5.69
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.93
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-chloro-2-(3-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[5-chloro-2-(3-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine (CID 88536250) is N-[1-[5-chloro-2-(3-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[5-chloro-2-(3-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[5-chloro-2-(3-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine is Cc1c(Cl)cc(C(C)Nc2ncnc3nc[nH]c23)c(-c2cccc(F)c2)c1-c1cnn(C)c1.
What is the InChIKey of N-[1-[5-chloro-2-(3-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine?
The InChIKey is HCLROUKZVUKABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN7/c1-13-19(25)8-18(14(2)32-24-22-23(28-11-27-22)29-12-30-24)21(15-5-4-6-17(26)7-15)20(13)16-9-31-33(3)10-16/h4-12,14H,1-3H3,(H2,27,28,29,30,32).
What are the key properties of N-[1-[5-chloro-2-(3-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine?
N-[1-[5-chloro-2-(3-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine has a molecular weight of 461.93 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-chloro-2-(3-fluorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 88536250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).