4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-cyclohexylpiperazine-1-carboxamide

C28H31ClN6O2 — CID 58717032

IUPAC4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-cyclohexylpiperazine-1-carboxamide
SMILESO=C(NC1CCCCC1)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1
InChIInChI=1S/C28H31ClN6O2/c29-22-10-6-20(7-11-22)25-14-15-30-27(33-25)31-24-12-8-21(9-13-24)26(36)34-16-18-35(19-17-34)28(37)32-23-4-2-1-3-5-23/h6-15,23H,1-5,16-19H2,(H,32,37)(H,30,31,33)
InChIKeyYVBQMYKDMHJVSD-UHFFFAOYSA-N
MW519.05 g/mol
LogP5.34
Rot. Bonds5

About 4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-cyclohexylpiperazine-1-carboxamide

4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-cyclohexylpiperazine-1-carboxamide (PubChem CID 58717032) has the molecular formula C28H31ClN6O2 and a molecular weight of 519.05 g/mol. Its IUPAC name is 4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-cyclohexylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-cyclohexylpiperazine-1-carboxamide
PubChem CID58717032
Molecular FormulaC28H31ClN6O2
Molecular Weight519.05 g/mol
Exact Mass518.22
IUPAC Name4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-cyclohexylpiperazine-1-carboxamide
SMILESO=C(NC1CCCCC1)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1
InChIInChI=1S/C28H31ClN6O2/c29-22-10-6-20(7-11-22)25-14-15-30-27(33-25)31-24-12-8-21(9-13-24)26(36)34-16-18-35(19-17-34)28(37)32-23-4-2-1-3-5-23/h6-15,23H,1-5,16-19H2,(H,32,37)(H,30,31,33)
InChIKeyYVBQMYKDMHJVSD-UHFFFAOYSA-N
XLogP5.34
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.05
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide
CID 58716601
[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-cyclopentylmethanone
CID 58716733
(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane
CID 142946360
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
CID 58716618
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58716722
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone
CID 142946327
2-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 58716688
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[[(2R)-1-hydroxypropan-2-yl]amino]piperidin-1-yl]methanone
CID 58716597
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(4-hydroxybutylamino)piperidin-1-yl]methanone
CID 58716813
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 58716700
2-butoxy-1-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 142946198
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(5-methyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone
CID 58716930

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-cyclohexylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-cyclohexylpiperazine-1-carboxamide (CID 58717032) is 4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-cyclohexylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-cyclohexylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-cyclohexylpiperazine-1-carboxamide is O=C(NC1CCCCC1)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.
What is the InChIKey of 4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-cyclohexylpiperazine-1-carboxamide?
The InChIKey is YVBQMYKDMHJVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O2/c29-22-10-6-20(7-11-22)25-14-15-30-27(33-25)31-24-12-8-21(9-13-24)26(36)34-16-18-35(19-17-34)28(37)32-23-4-2-1-3-5-23/h6-15,23H,1-5,16-19H2,(H,32,37)(H,30,31,33).
What are the key properties of 4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-cyclohexylpiperazine-1-carboxamide?
4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-cyclohexylpiperazine-1-carboxamide has a molecular weight of 519.05 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-cyclohexylpiperazine-1-carboxamide is sourced from PubChem (CID 58717032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).