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

C27H27F3N8O — CID 122648639

IUPACN-[3-[2-[(2,5-dimethylpyrazol-3-yl)amino]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(Nc2ncc3c(n2)N(C)CN(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1
InChIInChI=1S/C27H27F3N8O/c1-16-8-9-21(32-25(39)18-6-5-7-20(11-18)27(28,29)30)12-22(16)38-14-19-13-31-26(34-24(19)36(3)15-38)33-23-10-17(2)35-37(23)4/h5-13H,14-15H2,1-4H3,(H,32,39)(H,31,33,34)
InChIKeyMCEWMWAJAOMTBE-UHFFFAOYSA-N
MW536.56 g/mol
LogP5.26
Rot. Bonds5

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

N-[3-[2-[(2,5-dimethylpyrazol-3-yl)amino]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 122648639) has the molecular formula C27H27F3N8O and a molecular weight of 536.56 g/mol. Its IUPAC name is N-[3-[2-[(2,5-dimethylpyrazol-3-yl)amino]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-[(2,5-dimethylpyrazol-3-yl)amino]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID122648639
Molecular FormulaC27H27F3N8O
Molecular Weight536.56 g/mol
Exact Mass536.23
IUPAC NameN-[3-[2-[(2,5-dimethylpyrazol-3-yl)amino]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(Nc2ncc3c(n2)N(C)CN(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1
InChIInChI=1S/C27H27F3N8O/c1-16-8-9-21(32-25(39)18-6-5-7-20(11-18)27(28,29)30)12-22(16)38-14-19-13-31-26(34-24(19)36(3)15-38)33-23-10-17(2)35-37(23)4/h5-13H,14-15H2,1-4H3,(H,32,39)(H,31,33,34)
InChIKeyMCEWMWAJAOMTBE-UHFFFAOYSA-N
XLogP5.26
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

Bafetinib
CID 11387605
N-(4-methyl-3-(1-methyl-7-(6-methylpyridin-3-ylamino)-2-oxo-1,2-dihydropyrimido(4,5-d)pyrimidin-3(4H)-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 11478363
4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo(3,4-d)pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16747388
Pluripotin
CID 12003241
7-Amino-1-methyl-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3,4-dihydropyrimido[4,5-d]pyrimidine-2(1H)-one
CID 10062694
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
Aminoquinazoline amide, 35
CID 25138148
4-Ethyl-N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-3-(pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71550931
N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281
Cgp-53716
CID 9864718
N-[3-[7-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 137348835
Type II inhibitor, 2
CID 11518032

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(2,5-dimethylpyrazol-3-yl)amino]-8-methyl-5,7-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]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 122648639) is N-[3-[2-[(2,5-dimethylpyrazol-3-yl)amino]-8-methyl-5,7-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]-8-methyl-5,7-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]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1cc(Nc2ncc3c(n2)N(C)CN(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]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is MCEWMWAJAOMTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O/c1-16-8-9-21(32-25(39)18-6-5-7-20(11-18)27(28,29)30)12-22(16)38-14-19-13-31-26(34-24(19)36(3)15-38)33-23-10-17(2)35-37(23)4/h5-13H,14-15H2,1-4H3,(H,32,39)(H,31,33,34).
What are the key properties of N-[3-[2-[(2,5-dimethylpyrazol-3-yl)amino]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-[(2,5-dimethylpyrazol-3-yl)amino]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 536.56 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(2,5-dimethylpyrazol-3-yl)amino]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 122648639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).