N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-[(dimethylamino)methyl]benzamide

C27H24F2N8O2 — CID 71621423

IUPACN-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-[(dimethylamino)methyl]benzamide
SMILESCN(C)Cc1ccc(C(=O)Nc2cnc(-c3cc(-c4ccon4)n(Cc4cccc(F)c4F)n3)nc2N)cc1
InChIInChI=1S/C27H24F2N8O2/c1-36(2)14-16-6-8-17(9-7-16)27(38)32-22-13-31-26(33-25(22)30)21-12-23(20-10-11-39-35-20)37(34-21)15-18-4-3-5-19(28)24(18)29/h3-13H,14-15H2,1-2H3,(H,32,38)(H2,30,31,33)
InChIKeyZCEGMHOIIZYSHB-UHFFFAOYSA-N
MW530.54 g/mol
LogP4.22
Rot. Bonds8

About N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-[(dimethylamino)methyl]benzamide

N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-[(dimethylamino)methyl]benzamide (PubChem CID 71621423) has the molecular formula C27H24F2N8O2 and a molecular weight of 530.54 g/mol. Its IUPAC name is N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-[(dimethylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-[(dimethylamino)methyl]benzamide
PubChem CID71621423
Molecular FormulaC27H24F2N8O2
Molecular Weight530.54 g/mol
Exact Mass530.20
IUPAC NameN-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-[(dimethylamino)methyl]benzamide
SMILESCN(C)Cc1ccc(C(=O)Nc2cnc(-c3cc(-c4ccon4)n(Cc4cccc(F)c4F)n3)nc2N)cc1
InChIInChI=1S/C27H24F2N8O2/c1-36(2)14-16-6-8-17(9-7-16)27(38)32-22-13-31-26(33-25(22)30)21-12-23(20-10-11-39-35-20)37(34-21)15-18-4-3-5-19(28)24(18)29/h3-13H,14-15H2,1-2H3,(H,32,38)(H2,30,31,33)
InChIKeyZCEGMHOIIZYSHB-UHFFFAOYSA-N
XLogP4.22
TPSA127.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.54
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-[(dimethylamino)methyl]benzamide 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-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-[(dimethylamino)methyl]benzamide?
The IUPAC name of N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-[(dimethylamino)methyl]benzamide (CID 71621423) is N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-[(dimethylamino)methyl]benzamide.
What is the SMILES notation for N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-[(dimethylamino)methyl]benzamide?
The canonical SMILES for N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-[(dimethylamino)methyl]benzamide is CN(C)Cc1ccc(C(=O)Nc2cnc(-c3cc(-c4ccon4)n(Cc4cccc(F)c4F)n3)nc2N)cc1.
What is the InChIKey of N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-[(dimethylamino)methyl]benzamide?
The InChIKey is ZCEGMHOIIZYSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N8O2/c1-36(2)14-16-6-8-17(9-7-16)27(38)32-22-13-31-26(33-25(22)30)21-12-23(20-10-11-39-35-20)37(34-21)15-18-4-3-5-19(28)24(18)29/h3-13H,14-15H2,1-2H3,(H,32,38)(H2,30,31,33).
What are the key properties of N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-[(dimethylamino)methyl]benzamide?
N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-[(dimethylamino)methyl]benzamide has a molecular weight of 530.54 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-[(dimethylamino)methyl]benzamide is sourced from PubChem (CID 71621423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).