1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea

C25H22F3N7O — CID 122316949

IUPAC1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCc1ccnc(Nc2cc(Nc3ccc(NC(=O)Nc4ccccc4C(F)(F)F)cc3)nc(C)n2)c1
InChIInChI=1S/C25H22F3N7O/c1-15-11-12-29-21(13-15)35-23-14-22(30-16(2)31-23)32-17-7-9-18(10-8-17)33-24(36)34-20-6-4-3-5-19(20)25(26,27)28/h3-14H,1-2H3,(H2,33,34,36)(H2,29,30,31,32,35)
InChIKeyJWMKSRSCZDVVBZ-UHFFFAOYSA-N
MW493.49 g/mol
LogP6.64
Rot. Bonds6

About 1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 122316949) has the molecular formula C25H22F3N7O and a molecular weight of 493.49 g/mol. Its IUPAC name is 1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID122316949
Molecular FormulaC25H22F3N7O
Molecular Weight493.49 g/mol
Exact Mass493.18
IUPAC Name1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCc1ccnc(Nc2cc(Nc3ccc(NC(=O)Nc4ccccc4C(F)(F)F)cc3)nc(C)n2)c1
InChIInChI=1S/C25H22F3N7O/c1-15-11-12-29-21(13-15)35-23-14-22(30-16(2)31-23)32-17-7-9-18(10-8-17)33-24(36)34-20-6-4-3-5-19(20)25(26,27)28/h3-14H,1-2H3,(H2,33,34,36)(H2,29,30,31,32,35)
InChIKeyJWMKSRSCZDVVBZ-UHFFFAOYSA-N
XLogP6.64
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 56.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122290550
N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)benzamide
CID 122316192
2-(2-fluorophenyl)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 122316808
1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 122316946
N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzothiophene-2-carboxamide
CID 122316823
N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-naphthalen-1-ylacetamide
CID 122316768
1-(1,3-benzodioxol-5-yl)-3-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316653
1-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122317122
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297610
3,4-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide
CID 122316726
1-(2-chloro-4-methylphenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316271
1-(3-fluorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316253

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 122316949) is 1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is Cc1ccnc(Nc2cc(Nc3ccc(NC(=O)Nc4ccccc4C(F)(F)F)cc3)nc(C)n2)c1.
What is the InChIKey of 1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is JWMKSRSCZDVVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O/c1-15-11-12-29-21(13-15)35-23-14-22(30-16(2)31-23)32-17-7-9-18(10-8-17)33-24(36)34-20-6-4-3-5-19(20)25(26,27)28/h3-14H,1-2H3,(H2,33,34,36)(H2,29,30,31,32,35).
What are the key properties of 1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 493.49 g/mol, XLogP of 6.64, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 122316949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).