N-[3-[2-[(2,5-dimethylpyrazol-3-yl)amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C26H23F3N8O2 — CID 59711939

IUPACN-[3-[2-[(2,5-dimethylpyrazol-3-yl)amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(Nc2ncc3c(n2)NC(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1
InChIInChI=1S/C26H23F3N8O2/c1-14-7-8-19(31-23(38)16-5-4-6-18(10-16)26(27,28)29)11-20(14)37-13-17-12-30-24(33-22(17)34-25(37)39)32-21-9-15(2)35-36(21)3/h4-12H,13H2,1-3H3,(H,31,38)(H2,30,32,33,34,39)
InChIKeyQTSIERGUFHMINM-UHFFFAOYSA-N
MW536.52 g/mol
LogP5.39
Rot. Bonds5

About N-[3-[2-[(2,5-dimethylpyrazol-3-yl)amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[2-[(2,5-dimethylpyrazol-3-yl)amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 59711939) has the molecular formula C26H23F3N8O2 and a molecular weight of 536.52 g/mol. Its IUPAC name is N-[3-[2-[(2,5-dimethylpyrazol-3-yl)amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-[(2,5-dimethylpyrazol-3-yl)amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID59711939
Molecular FormulaC26H23F3N8O2
Molecular Weight536.52 g/mol
Exact Mass536.19
IUPAC NameN-[3-[2-[(2,5-dimethylpyrazol-3-yl)amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(Nc2ncc3c(n2)NC(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1
InChIInChI=1S/C26H23F3N8O2/c1-14-7-8-19(31-23(38)16-5-4-6-18(10-16)26(27,28)29)11-20(14)37-13-17-12-30-24(33-22(17)34-25(37)39)32-21-9-15(2)35-36(21)3/h4-12H,13H2,1-3H3,(H,31,38)(H2,30,32,33,34,39)
InChIKeyQTSIERGUFHMINM-UHFFFAOYSA-N
XLogP5.39
TPSA117.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.52
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[2-[(2,5-dimethylpyrazol-3-yl)amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-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-[2-[(2,5-dimethylpyrazol-3-yl)amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-[(2,5-dimethylpyrazol-3-yl)amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 59711939) is N-[3-[2-[(2,5-dimethylpyrazol-3-yl)amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-[(2,5-dimethylpyrazol-3-yl)amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-[(2,5-dimethylpyrazol-3-yl)amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1cc(Nc2ncc3c(n2)NC(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1.
What is the InChIKey of N-[3-[2-[(2,5-dimethylpyrazol-3-yl)amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is QTSIERGUFHMINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N8O2/c1-14-7-8-19(31-23(38)16-5-4-6-18(10-16)26(27,28)29)11-20(14)37-13-17-12-30-24(33-22(17)34-25(37)39)32-21-9-15(2)35-36(21)3/h4-12H,13H2,1-3H3,(H,31,38)(H2,30,32,33,34,39).
What are the key properties of N-[3-[2-[(2,5-dimethylpyrazol-3-yl)amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-[(2,5-dimethylpyrazol-3-yl)amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 536.52 g/mol, XLogP of 5.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(2,5-dimethylpyrazol-3-yl)amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59711939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).