N-[2-amino-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

C24H17FN6O2 — CID 168511547

IUPACN-[2-amino-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N)n1
InChIInChI=1S/C24H17FN6O2/c1-33-21-4-2-3-17(25)22(21)23-29-10-8-20(30-23)24(32)31-19-6-5-14(11-18(19)27)16-13-28-9-7-15(16)12-26/h2-11,13H,27H2,1H3,(H,31,32)
InChIKeySXDKWVNPHRTVDO-UHFFFAOYSA-N
MW440.44 g/mol
LogP4.06
Rot. Bonds5

About N-[2-amino-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

N-[2-amino-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 168511547) has the molecular formula C24H17FN6O2 and a molecular weight of 440.44 g/mol. Its IUPAC name is N-[2-amino-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-amino-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
PubChem CID168511547
Molecular FormulaC24H17FN6O2
Molecular Weight440.44 g/mol
Exact Mass440.14
IUPAC NameN-[2-amino-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N)n1
InChIInChI=1S/C24H17FN6O2/c1-33-21-4-2-3-17(25)22(21)23-29-10-8-20(30-23)24(32)31-19-6-5-14(11-18(19)27)16-13-28-9-7-15(16)12-26/h2-11,13H,27H2,1H3,(H,31,32)
InChIKeySXDKWVNPHRTVDO-UHFFFAOYSA-N
XLogP4.06
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-amino-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[2-amino-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (CID 168511547) is N-[2-amino-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-amino-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-amino-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N)n1.
What is the InChIKey of N-[2-amino-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is SXDKWVNPHRTVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN6O2/c1-33-21-4-2-3-17(25)22(21)23-29-10-8-20(30-23)24(32)31-19-6-5-14(11-18(19)27)16-13-28-9-7-15(16)12-26/h2-11,13H,27H2,1H3,(H,31,32).
What are the key properties of N-[2-amino-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
N-[2-amino-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 440.44 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 168511547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).