4-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C21H16ClF4N7 — CID 170777291

IUPAC4-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCn1cc(Nc2ncc(-c3ccc(C(F)(F)F)cc3)c(Nc3cc(N)cc(F)c3)n2)c(Cl)n1
InChIInChI=1S/C21H16ClF4N7/c1-33-10-17(18(22)32-33)30-20-28-9-16(11-2-4-12(5-3-11)21(24,25)26)19(31-20)29-15-7-13(23)6-14(27)8-15/h2-10H,27H2,1H3,(H2,28,29,30,31)
InChIKeyYHLGOXDMZURJCX-UHFFFAOYSA-N
MW477.85 g/mol
LogP5.76
Rot. Bonds5

About 4-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

4-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 170777291) has the molecular formula C21H16ClF4N7 and a molecular weight of 477.85 g/mol. Its IUPAC name is 4-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID170777291
Molecular FormulaC21H16ClF4N7
Molecular Weight477.85 g/mol
Exact Mass477.11
IUPAC Name4-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCn1cc(Nc2ncc(-c3ccc(C(F)(F)F)cc3)c(Nc3cc(N)cc(F)c3)n2)c(Cl)n1
InChIInChI=1S/C21H16ClF4N7/c1-33-10-17(18(22)32-33)30-20-28-9-16(11-2-4-12(5-3-11)21(24,25)26)19(31-20)29-15-7-13(23)6-14(27)8-15/h2-10H,27H2,1H3,(H2,28,29,30,31)
InChIKeyYHLGOXDMZURJCX-UHFFFAOYSA-N
XLogP5.76
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.85
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
CID 163280855
2-chloro-N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]acetamide
CID 163280911
N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[(3-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 163281532
N-[3-[[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-5-[3-(difluoromethyl)-5-fluorophenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 163281383
4-N-(5-amino-2-fluorophenyl)-2-N-(3-methyl-1,2-thiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 163280323
[3-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino] 2,2,2-trifluoroacetate
CID 170549875
N-[2-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163281198
N-[4-fluoro-3-[[2-[(1-methylimidazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163280429
2-N,4-N-bis[3-amino-5-(trifluoromethyl)phenyl]-5-fluoropyrimidine-2,4-diamine
CID 22060956
N-[3-fluoro-5-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163281182
ethane;N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]buta-2,3-dienamide
CID 176545864
4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-2-N-[1-(trichloromethylsulfanyl)pyrazol-4-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;ethane;methane
CID 163281046

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 170777291) is 4-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is Cn1cc(Nc2ncc(-c3ccc(C(F)(F)F)cc3)c(Nc3cc(N)cc(F)c3)n2)c(Cl)n1.
What is the InChIKey of 4-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is YHLGOXDMZURJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF4N7/c1-33-10-17(18(22)32-33)30-20-28-9-16(11-2-4-12(5-3-11)21(24,25)26)19(31-20)29-15-7-13(23)6-14(27)8-15/h2-10H,27H2,1H3,(H2,28,29,30,31).
What are the key properties of 4-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
4-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 477.85 g/mol, XLogP of 5.76, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-amino-5-fluorophenyl)-2-N-(3-chloro-1-methylpyrazol-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 170777291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).