4-[2-[(3-chlorophenyl)methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile

C26H26ClN5O — CID 59421135

IUPAC4-[2-[(3-chlorophenyl)methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile
SMILESCC1CC(C)CN(C(=O)c2cnc(NCc3cccc(Cl)c3)nc2-c2ccc(C#N)cc2)C1
InChIInChI=1S/C26H26ClN5O/c1-17-10-18(2)16-32(15-17)25(33)23-14-30-26(29-13-20-4-3-5-22(27)11-20)31-24(23)21-8-6-19(12-28)7-9-21/h3-9,11,14,17-18H,10,13,15-16H2,1-2H3,(H,29,30,31)
InChIKeyBJFUHDSHHLHYBW-UHFFFAOYSA-N
MW459.98 g/mol
LogP5.40
Rot. Bonds5

About 4-[2-[(3-chlorophenyl)methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile

4-[2-[(3-chlorophenyl)methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile (PubChem CID 59421135) has the molecular formula C26H26ClN5O and a molecular weight of 459.98 g/mol. Its IUPAC name is 4-[2-[(3-chlorophenyl)methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(3-chlorophenyl)methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile
PubChem CID59421135
Molecular FormulaC26H26ClN5O
Molecular Weight459.98 g/mol
Exact Mass459.18
IUPAC Name4-[2-[(3-chlorophenyl)methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile
SMILESCC1CC(C)CN(C(=O)c2cnc(NCc3cccc(Cl)c3)nc2-c2ccc(C#N)cc2)C1
InChIInChI=1S/C26H26ClN5O/c1-17-10-18(2)16-32(15-17)25(33)23-14-30-26(29-13-20-4-3-5-22(27)11-20)31-24(23)21-8-6-19(12-28)7-9-21/h3-9,11,14,17-18H,10,13,15-16H2,1-2H3,(H,29,30,31)
InChIKeyBJFUHDSHHLHYBW-UHFFFAOYSA-N
XLogP5.40
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-chlorophenyl)methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-[(3-chlorophenyl)methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile (CID 59421135) is 4-[2-[(3-chlorophenyl)methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[(3-chlorophenyl)methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[(3-chlorophenyl)methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile is CC1CC(C)CN(C(=O)c2cnc(NCc3cccc(Cl)c3)nc2-c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[2-[(3-chlorophenyl)methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile?
The InChIKey is BJFUHDSHHLHYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O/c1-17-10-18(2)16-32(15-17)25(33)23-14-30-26(29-13-20-4-3-5-22(27)11-20)31-24(23)21-8-6-19(12-28)7-9-21/h3-9,11,14,17-18H,10,13,15-16H2,1-2H3,(H,29,30,31).
What are the key properties of 4-[2-[(3-chlorophenyl)methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile?
4-[2-[(3-chlorophenyl)methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile has a molecular weight of 459.98 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-chlorophenyl)methylamino]-5-(3,5-dimethylpiperidine-1-carbonyl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 59421135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).