1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea

C25H18ClF3N8O — CID 118720155

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C25H18ClF3N8O/c1-13-4-5-15(36-24(38)35-14-6-7-18(26)17(9-14)25(27,28)29)10-19(13)37-22-16(3-2-8-30-22)20-21-23(33-11-31-20)34-12-32-21/h2-12H,1H3,(H,30,37)(H2,35,36,38)(H,31,32,33,34)
InChIKeySTTDIXQHJWIPKY-UHFFFAOYSA-N
MW538.92 g/mol
LogP6.78
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea (PubChem CID 118720155) has the molecular formula C25H18ClF3N8O and a molecular weight of 538.92 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea
PubChem CID118720155
Molecular FormulaC25H18ClF3N8O
Molecular Weight538.92 g/mol
Exact Mass538.12
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C25H18ClF3N8O/c1-13-4-5-15(36-24(38)35-14-6-7-18(26)17(9-14)25(27,28)29)10-19(13)37-22-16(3-2-8-30-22)20-21-23(33-11-31-20)34-12-32-21/h2-12H,1H3,(H,30,37)(H2,35,36,38)(H,31,32,33,34)
InChIKeySTTDIXQHJWIPKY-UHFFFAOYSA-N
XLogP6.78
TPSA120.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.92
LogP ≤ 56.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea (CID 118720155) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea?
The InChIKey is STTDIXQHJWIPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N8O/c1-13-4-5-15(36-24(38)35-14-6-7-18(26)17(9-14)25(27,28)29)10-19(13)37-22-16(3-2-8-30-22)20-21-23(33-11-31-20)34-12-32-21/h2-12H,1H3,(H,30,37)(H2,35,36,38)(H,31,32,33,34).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea has a molecular weight of 538.92 g/mol, XLogP of 6.78, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea is sourced from PubChem (CID 118720155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).