N-[2-amino-3-(4-cyanophenyl)phenyl]-6-(3,5-dimethyl-4-propanoylpiperazin-1-yl)pyridine-3-carboxamide

C28H30N6O2 — CID 144929941

IUPACN-[2-amino-3-(4-cyanophenyl)phenyl]-6-(3,5-dimethyl-4-propanoylpiperazin-1-yl)pyridine-3-carboxamide
SMILESCCC(=O)N1C(C)CN(c2ccc(C(=O)Nc3cccc(-c4ccc(C#N)cc4)c3N)cn2)CC1C
InChIInChI=1S/C28H30N6O2/c1-4-26(35)34-18(2)16-33(17-19(34)3)25-13-12-22(15-31-25)28(36)32-24-7-5-6-23(27(24)30)21-10-8-20(14-29)9-11-21/h5-13,15,18-19H,4,16-17,30H2,1-3H3,(H,32,36)
InChIKeyAMFRFFRQBJBUHL-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.29
Rot. Bonds5

About N-[2-amino-3-(4-cyanophenyl)phenyl]-6-(3,5-dimethyl-4-propanoylpiperazin-1-yl)pyridine-3-carboxamide

N-[2-amino-3-(4-cyanophenyl)phenyl]-6-(3,5-dimethyl-4-propanoylpiperazin-1-yl)pyridine-3-carboxamide (PubChem CID 144929941) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is N-[2-amino-3-(4-cyanophenyl)phenyl]-6-(3,5-dimethyl-4-propanoylpiperazin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-amino-3-(4-cyanophenyl)phenyl]-6-(3,5-dimethyl-4-propanoylpiperazin-1-yl)pyridine-3-carboxamide
PubChem CID144929941
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC NameN-[2-amino-3-(4-cyanophenyl)phenyl]-6-(3,5-dimethyl-4-propanoylpiperazin-1-yl)pyridine-3-carboxamide
SMILESCCC(=O)N1C(C)CN(c2ccc(C(=O)Nc3cccc(-c4ccc(C#N)cc4)c3N)cn2)CC1C
InChIInChI=1S/C28H30N6O2/c1-4-26(35)34-18(2)16-33(17-19(34)3)25-13-12-22(15-31-25)28(36)32-24-7-5-6-23(27(24)30)21-10-8-20(14-29)9-11-21/h5-13,15,18-19H,4,16-17,30H2,1-3H3,(H,32,36)
InChIKeyAMFRFFRQBJBUHL-UHFFFAOYSA-N
XLogP4.29
TPSA115.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-3-(4-cyanophenyl)phenyl]-6-(3,5-dimethyl-4-propanoylpiperazin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[2-amino-3-(4-cyanophenyl)phenyl]-6-(3,5-dimethyl-4-propanoylpiperazin-1-yl)pyridine-3-carboxamide (CID 144929941) is N-[2-amino-3-(4-cyanophenyl)phenyl]-6-(3,5-dimethyl-4-propanoylpiperazin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-amino-3-(4-cyanophenyl)phenyl]-6-(3,5-dimethyl-4-propanoylpiperazin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[2-amino-3-(4-cyanophenyl)phenyl]-6-(3,5-dimethyl-4-propanoylpiperazin-1-yl)pyridine-3-carboxamide is CCC(=O)N1C(C)CN(c2ccc(C(=O)Nc3cccc(-c4ccc(C#N)cc4)c3N)cn2)CC1C.
What is the InChIKey of N-[2-amino-3-(4-cyanophenyl)phenyl]-6-(3,5-dimethyl-4-propanoylpiperazin-1-yl)pyridine-3-carboxamide?
The InChIKey is AMFRFFRQBJBUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-4-26(35)34-18(2)16-33(17-19(34)3)25-13-12-22(15-31-25)28(36)32-24-7-5-6-23(27(24)30)21-10-8-20(14-29)9-11-21/h5-13,15,18-19H,4,16-17,30H2,1-3H3,(H,32,36).
What are the key properties of N-[2-amino-3-(4-cyanophenyl)phenyl]-6-(3,5-dimethyl-4-propanoylpiperazin-1-yl)pyridine-3-carboxamide?
N-[2-amino-3-(4-cyanophenyl)phenyl]-6-(3,5-dimethyl-4-propanoylpiperazin-1-yl)pyridine-3-carboxamide has a molecular weight of 482.59 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-3-(4-cyanophenyl)phenyl]-6-(3,5-dimethyl-4-propanoylpiperazin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 144929941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).