N-[3-[7-[(2-ethylpyrazol-3-yl)amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C27H25F3N8O2 — CID 12003240

IUPACN-[3-[7-[(2-ethylpyrazol-3-yl)amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCn1nccc1Nc1ncc2c(n1)N(C)C(=O)N(c1cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc1C)C2
InChIInChI=1S/C27H25F3N8O2/c1-4-38-22(10-11-32-38)34-25-31-14-18-15-37(26(40)36(3)23(18)35-25)21-13-20(9-8-16(21)2)33-24(39)17-6-5-7-19(12-17)27(28,29)30/h5-14H,4,15H2,1-3H3,(H,33,39)(H,31,34,35)
InChIKeyHBAXUZSYOCNGGY-UHFFFAOYSA-N
MW550.55 g/mol
LogP5.59
Rot. Bonds6

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

N-[3-[7-[(2-ethylpyrazol-3-yl)amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 12003240) has the molecular formula C27H25F3N8O2 and a molecular weight of 550.55 g/mol. Its IUPAC name is N-[3-[7-[(2-ethylpyrazol-3-yl)amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[7-[(2-ethylpyrazol-3-yl)amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID12003240
Molecular FormulaC27H25F3N8O2
Molecular Weight550.55 g/mol
Exact Mass550.21
IUPAC NameN-[3-[7-[(2-ethylpyrazol-3-yl)amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCn1nccc1Nc1ncc2c(n1)N(C)C(=O)N(c1cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc1C)C2
InChIInChI=1S/C27H25F3N8O2/c1-4-38-22(10-11-32-38)34-25-31-14-18-15-37(26(40)36(3)23(18)35-25)21-13-20(9-8-16(21)2)33-24(39)17-6-5-7-19(12-17)27(28,29)30/h5-14H,4,15H2,1-3H3,(H,33,39)(H,31,34,35)
InChIKeyHBAXUZSYOCNGGY-UHFFFAOYSA-N
XLogP5.59
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.55
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[7-[(2-ethylpyrazol-3-yl)amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[(2-ethylpyrazol-3-yl)amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[7-[(2-ethylpyrazol-3-yl)amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 12003240) is N-[3-[7-[(2-ethylpyrazol-3-yl)amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[7-[(2-ethylpyrazol-3-yl)amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[7-[(2-ethylpyrazol-3-yl)amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is CCn1nccc1Nc1ncc2c(n1)N(C)C(=O)N(c1cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc1C)C2.
What is the InChIKey of N-[3-[7-[(2-ethylpyrazol-3-yl)amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HBAXUZSYOCNGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8O2/c1-4-38-22(10-11-32-38)34-25-31-14-18-15-37(26(40)36(3)23(18)35-25)21-13-20(9-8-16(21)2)33-24(39)17-6-5-7-19(12-17)27(28,29)30/h5-14H,4,15H2,1-3H3,(H,33,39)(H,31,34,35).
What are the key properties of N-[3-[7-[(2-ethylpyrazol-3-yl)amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[7-[(2-ethylpyrazol-3-yl)amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 550.55 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[(2-ethylpyrazol-3-yl)amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 12003240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).