N-[3-[3-[3-fluoro-4-[(3-hydroxyazetidin-1-yl)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide

C30H29FN4O3 — CID 155288380

IUPACN-[3-[3-[3-fluoro-4-[(3-hydroxyazetidin-1-yl)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccncn4)c3C)c2C)cc(F)c1CN1CC(O)C1
InChIInChI=1S/C30H29FN4O3/c1-18-22(20-12-26(31)25(29(13-20)38-3)16-35-14-21(36)15-35)6-4-7-23(18)24-8-5-9-27(19(24)2)34-30(37)28-10-11-32-17-33-28/h4-13,17,21,36H,14-16H2,1-3H3,(H,34,37)
InChIKeyYUXXJYKBZOCITK-UHFFFAOYSA-N
MW512.59 g/mol
LogP5.00
Rot. Bonds7

About N-[3-[3-[3-fluoro-4-[(3-hydroxyazetidin-1-yl)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide

N-[3-[3-[3-fluoro-4-[(3-hydroxyazetidin-1-yl)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide (PubChem CID 155288380) has the molecular formula C30H29FN4O3 and a molecular weight of 512.59 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-4-[(3-hydroxyazetidin-1-yl)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[3-fluoro-4-[(3-hydroxyazetidin-1-yl)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide
PubChem CID155288380
Molecular FormulaC30H29FN4O3
Molecular Weight512.59 g/mol
Exact Mass512.22
IUPAC NameN-[3-[3-[3-fluoro-4-[(3-hydroxyazetidin-1-yl)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccncn4)c3C)c2C)cc(F)c1CN1CC(O)C1
InChIInChI=1S/C30H29FN4O3/c1-18-22(20-12-26(31)25(29(13-20)38-3)16-35-14-21(36)15-35)6-4-7-23(18)24-8-5-9-27(19(24)2)34-30(37)28-10-11-32-17-33-28/h4-13,17,21,36H,14-16H2,1-3H3,(H,34,37)
InChIKeyYUXXJYKBZOCITK-UHFFFAOYSA-N
XLogP5.00
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[3-[3-fluoro-4-[(3-hydroxyazetidin-1-yl)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]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-[3-[3-[3-fluoro-4-[(3-hydroxyazetidin-1-yl)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[3-[3-[3-fluoro-4-[(3-hydroxyazetidin-1-yl)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide (CID 155288380) is N-[3-[3-[3-fluoro-4-[(3-hydroxyazetidin-1-yl)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[3-[3-[3-fluoro-4-[(3-hydroxyazetidin-1-yl)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[3-[3-[3-fluoro-4-[(3-hydroxyazetidin-1-yl)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)c4ccncn4)c3C)c2C)cc(F)c1CN1CC(O)C1.
What is the InChIKey of N-[3-[3-[3-fluoro-4-[(3-hydroxyazetidin-1-yl)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide?
The InChIKey is YUXXJYKBZOCITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O3/c1-18-22(20-12-26(31)25(29(13-20)38-3)16-35-14-21(36)15-35)6-4-7-23(18)24-8-5-9-27(19(24)2)34-30(37)28-10-11-32-17-33-28/h4-13,17,21,36H,14-16H2,1-3H3,(H,34,37).
What are the key properties of N-[3-[3-[3-fluoro-4-[(3-hydroxyazetidin-1-yl)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide?
N-[3-[3-[3-fluoro-4-[(3-hydroxyazetidin-1-yl)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide has a molecular weight of 512.59 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-fluoro-4-[(3-hydroxyazetidin-1-yl)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 155288380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).