N-[3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide

C29H26F3N7O3 — CID 59711898

IUPACN-[3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCCN1C(=O)N(c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cc(OC)c2)Cc2cnc(Nc3ccc(C)nc3)nc21
InChIInChI=1S/C29H26F3N7O3/c1-4-38-25-19(14-34-27(37-25)36-21-9-8-17(2)33-15-21)16-39(28(38)41)23-11-22(12-24(13-23)42-3)35-26(40)18-6-5-7-20(10-18)29(30,31)32/h5-15H,4,16H2,1-3H3,(H,35,40)(H,34,36,37)
InChIKeySMDWGFHDCBMDTF-UHFFFAOYSA-N
MW577.57 g/mol
LogP6.17
Rot. Bonds7

About N-[3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide

N-[3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 59711898) has the molecular formula C29H26F3N7O3 and a molecular weight of 577.57 g/mol. Its IUPAC name is N-[3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
PubChem CID59711898
Molecular FormulaC29H26F3N7O3
Molecular Weight577.57 g/mol
Exact Mass577.20
IUPAC NameN-[3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCCN1C(=O)N(c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cc(OC)c2)Cc2cnc(Nc3ccc(C)nc3)nc21
InChIInChI=1S/C29H26F3N7O3/c1-4-38-25-19(14-34-27(37-25)36-21-9-8-17(2)33-15-21)16-39(28(38)41)23-11-22(12-24(13-23)42-3)35-26(40)18-6-5-7-20(10-18)29(30,31)32/h5-15H,4,16H2,1-3H3,(H,35,40)(H,34,36,37)
InChIKeySMDWGFHDCBMDTF-UHFFFAOYSA-N
XLogP6.17
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.57
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)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-[3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide (CID 59711898) is N-[3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide is CCN1C(=O)N(c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cc(OC)c2)Cc2cnc(Nc3ccc(C)nc3)nc21.
What is the InChIKey of N-[3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SMDWGFHDCBMDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O3/c1-4-38-25-19(14-34-27(37-25)36-21-9-8-17(2)33-15-21)16-39(28(38)41)23-11-22(12-24(13-23)42-3)35-26(40)18-6-5-7-20(10-18)29(30,31)32/h5-15H,4,16H2,1-3H3,(H,35,40)(H,34,36,37).
What are the key properties of N-[3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 577.57 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-ethyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59711898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).