4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-quinolin-3-ylbenzamide

C26H18ClN5O — CID 58716671

IUPAC4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-quinolin-3-ylbenzamide
SMILESO=C(Nc1cnc2ccccc2c1)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C26H18ClN5O/c27-20-9-5-17(6-10-20)24-13-14-28-26(32-24)31-21-11-7-18(8-12-21)25(33)30-22-15-19-3-1-2-4-23(19)29-16-22/h1-16H,(H,30,33)(H,28,31,32)
InChIKeyQIQJTXZADLBFKF-UHFFFAOYSA-N
MW451.92 g/mol
LogP6.34
Rot. Bonds5

About 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-quinolin-3-ylbenzamide

4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-quinolin-3-ylbenzamide (PubChem CID 58716671) has the molecular formula C26H18ClN5O and a molecular weight of 451.92 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-quinolin-3-ylbenzamide.

Molecular Properties

Compound Name4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-quinolin-3-ylbenzamide
PubChem CID58716671
Molecular FormulaC26H18ClN5O
Molecular Weight451.92 g/mol
Exact Mass451.12
IUPAC Name4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-quinolin-3-ylbenzamide
SMILESO=C(Nc1cnc2ccccc2c1)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C26H18ClN5O/c27-20-9-5-17(6-10-20)24-13-14-28-26(32-24)31-21-11-7-18(8-12-21)25(33)30-22-15-19-3-1-2-4-23(19)29-16-22/h1-16H,(H,30,33)(H,28,31,32)
InChIKeyQIQJTXZADLBFKF-UHFFFAOYSA-N
XLogP6.34
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.92
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-quinolin-3-ylbenzamide?
The IUPAC name of 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-quinolin-3-ylbenzamide (CID 58716671) is 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-quinolin-3-ylbenzamide.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-quinolin-3-ylbenzamide?
The canonical SMILES for 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-quinolin-3-ylbenzamide is O=C(Nc1cnc2ccccc2c1)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-quinolin-3-ylbenzamide?
The InChIKey is QIQJTXZADLBFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN5O/c27-20-9-5-17(6-10-20)24-13-14-28-26(32-24)31-21-11-7-18(8-12-21)25(33)30-22-15-19-3-1-2-4-23(19)29-16-22/h1-16H,(H,30,33)(H,28,31,32).
What are the key properties of 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-quinolin-3-ylbenzamide?
4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-quinolin-3-ylbenzamide has a molecular weight of 451.92 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-quinolin-3-ylbenzamide is sourced from PubChem (CID 58716671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).