N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide

C25H17ClF3N7O — CID 73330891

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C25H17ClF3N7O/c1-13-4-5-14(24(37)35-15-6-7-18(26)17(10-15)25(27,28)29)9-19(13)36-22-16(3-2-8-30-22)20-21-23(33-11-31-20)34-12-32-21/h2-12H,1H3,(H,30,36)(H,35,37)(H,31,32,33,34)
InChIKeyWQRFPBBFVQEFCU-UHFFFAOYSA-N
MW523.91 g/mol
LogP6.39
Rot. Bonds5

About N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide (PubChem CID 73330891) has the molecular formula C25H17ClF3N7O and a molecular weight of 523.91 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
PubChem CID73330891
Molecular FormulaC25H17ClF3N7O
Molecular Weight523.91 g/mol
Exact Mass523.11
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C25H17ClF3N7O/c1-13-4-5-14(24(37)35-15-6-7-18(26)17(10-15)25(27,28)29)9-19(13)36-22-16(3-2-8-30-22)20-21-23(33-11-31-20)34-12-32-21/h2-12H,1H3,(H,30,36)(H,35,37)(H,31,32,33,34)
InChIKeyWQRFPBBFVQEFCU-UHFFFAOYSA-N
XLogP6.39
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.91
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide (CID 73330891) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide is Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
The InChIKey is WQRFPBBFVQEFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N7O/c1-13-4-5-14(24(37)35-15-6-7-18(26)17(10-15)25(27,28)29)9-19(13)36-22-16(3-2-8-30-22)20-21-23(33-11-31-20)34-12-32-21/h2-12H,1H3,(H,30,36)(H,35,37)(H,31,32,33,34).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide has a molecular weight of 523.91 g/mol, XLogP of 6.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide is sourced from PubChem (CID 73330891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).