N-[amino-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]methyl]-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide

C35H27ClF3N9O2 — CID 87220059

IUPACN-[amino-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]methyl]-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCNc1cc(-c2cccnc2Oc2cc(C(=O)N(c3cccc(C(F)(F)F)c3)C(N)c3cc(-c4cccnc4Cl)ncn3)ccc2C)ncn1
InChIInChI=1S/C35H27ClF3N9O2/c1-20-10-11-21(14-29(20)50-33-25(9-5-13-43-33)27-17-30(41-2)47-19-45-27)34(49)48(23-7-3-6-22(15-23)35(37,38)39)32(40)28-16-26(44-18-46-28)24-8-4-12-42-31(24)36/h3-19,32H,40H2,1-2H3,(H,41,45,47)
InChIKeyQQINQWOLPQQMQL-UHFFFAOYSA-N
MW698.11 g/mol
LogP7.51
Rot. Bonds9

About N-[amino-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]methyl]-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide

N-[amino-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]methyl]-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 87220059) has the molecular formula C35H27ClF3N9O2 and a molecular weight of 698.11 g/mol. Its IUPAC name is N-[amino-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]methyl]-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[amino-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]methyl]-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID87220059
Molecular FormulaC35H27ClF3N9O2
Molecular Weight698.11 g/mol
Exact Mass697.19
IUPAC NameN-[amino-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]methyl]-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCNc1cc(-c2cccnc2Oc2cc(C(=O)N(c3cccc(C(F)(F)F)c3)C(N)c3cc(-c4cccnc4Cl)ncn3)ccc2C)ncn1
InChIInChI=1S/C35H27ClF3N9O2/c1-20-10-11-21(14-29(20)50-33-25(9-5-13-43-33)27-17-30(41-2)47-19-45-27)34(49)48(23-7-3-6-22(15-23)35(37,38)39)32(40)28-16-26(44-18-46-28)24-8-4-12-42-31(24)36/h3-19,32H,40H2,1-2H3,(H,41,45,47)
InChIKeyQQINQWOLPQQMQL-UHFFFAOYSA-N
XLogP7.51
TPSA144.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.11
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[amino-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]methyl]-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]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-[amino-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]methyl]-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[amino-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]methyl]-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 87220059) is N-[amino-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]methyl]-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[amino-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]methyl]-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[amino-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]methyl]-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide is CNc1cc(-c2cccnc2Oc2cc(C(=O)N(c3cccc(C(F)(F)F)c3)C(N)c3cc(-c4cccnc4Cl)ncn3)ccc2C)ncn1.
What is the InChIKey of N-[amino-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]methyl]-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is QQINQWOLPQQMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27ClF3N9O2/c1-20-10-11-21(14-29(20)50-33-25(9-5-13-43-33)27-17-30(41-2)47-19-45-27)34(49)48(23-7-3-6-22(15-23)35(37,38)39)32(40)28-16-26(44-18-46-28)24-8-4-12-42-31(24)36/h3-19,32H,40H2,1-2H3,(H,41,45,47).
What are the key properties of N-[amino-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]methyl]-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide?
N-[amino-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]methyl]-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 698.11 g/mol, XLogP of 7.51, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]methyl]-4-methyl-3-[[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 87220059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).