4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide

C25H24F3N7O2 — CID 25265405

IUPAC4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(C(F)(F)F)c(Nc4cc(C)[nH]n4)n3)cc2C)cc1
InChIInChI=1S/C25H24F3N7O2/c1-13-9-19(20(37-4)11-17(13)15-5-7-16(8-6-15)23(36)29-3)31-24-30-12-18(25(26,27)28)22(33-24)32-21-10-14(2)34-35-21/h5-12H,1-4H3,(H,29,36)(H3,30,31,32,33,34,35)
InChIKeyQMTYKKMGQCOXEM-UHFFFAOYSA-N
MW511.51 g/mol
LogP5.36
Rot. Bonds7

About 4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide

4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide (PubChem CID 25265405) has the molecular formula C25H24F3N7O2 and a molecular weight of 511.51 g/mol. Its IUPAC name is 4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide
PubChem CID25265405
Molecular FormulaC25H24F3N7O2
Molecular Weight511.51 g/mol
Exact Mass511.19
IUPAC Name4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(C(F)(F)F)c(Nc4cc(C)[nH]n4)n3)cc2C)cc1
InChIInChI=1S/C25H24F3N7O2/c1-13-9-19(20(37-4)11-17(13)15-5-7-16(8-6-15)23(36)29-3)31-24-30-12-18(25(26,27)28)22(33-24)32-21-10-14(2)34-35-21/h5-12H,1-4H3,(H,29,36)(H3,30,31,32,33,34,35)
InChIKeyQMTYKKMGQCOXEM-UHFFFAOYSA-N
XLogP5.36
TPSA116.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.51
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide?
The IUPAC name of 4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide (CID 25265405) is 4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide?
The canonical SMILES for 4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(C(F)(F)F)c(Nc4cc(C)[nH]n4)n3)cc2C)cc1.
What is the InChIKey of 4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide?
The InChIKey is QMTYKKMGQCOXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O2/c1-13-9-19(20(37-4)11-17(13)15-5-7-16(8-6-15)23(36)29-3)31-24-30-12-18(25(26,27)28)22(33-24)32-21-10-14(2)34-35-21/h5-12H,1-4H3,(H,29,36)(H3,30,31,32,33,34,35).
What are the key properties of 4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide?
4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide has a molecular weight of 511.51 g/mol, XLogP of 5.36, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide is sourced from PubChem (CID 25265405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).