7-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C17H11Cl2F6N5O2 — CID 87565919

IUPAC7-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCNc1nc(N)nc2nc(-c3c(Cl)cc(C(F)(F)F)cc3Cl)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H10Cl2F3N5.C2HF3O2/c1-22-12-7-2-3-10(23-13(7)25-14(21)24-12)11-8(16)4-6(5-9(11)17)15(18,19)20;3-2(4,5)1(6)7/h2-5H,1H3,(H3,21,22,23,24,25);(H,6,7)
InChIKeyWHZCBAOQRZCBKX-UHFFFAOYSA-N
MW502.20 g/mol
LogP5.27
Rot. Bonds2

About 7-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

7-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 87565919) has the molecular formula C17H11Cl2F6N5O2 and a molecular weight of 502.20 g/mol. Its IUPAC name is 7-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID87565919
Molecular FormulaC17H11Cl2F6N5O2
Molecular Weight502.20 g/mol
Exact Mass501.02
IUPAC Name7-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCNc1nc(N)nc2nc(-c3c(Cl)cc(C(F)(F)F)cc3Cl)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H10Cl2F3N5.C2HF3O2/c1-22-12-7-2-3-10(23-13(7)25-14(21)24-12)11-8(16)4-6(5-9(11)17)15(18,19)20;3-2(4,5)1(6)7/h2-5H,1H3,(H3,21,22,23,24,25);(H,6,7)
InChIKeyWHZCBAOQRZCBKX-UHFFFAOYSA-N
XLogP5.27
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.20
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

7-(2,4-dichlorophenyl)-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 15983724
7-[2-(3-fluorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 15983349
7-(2,6-dichlorophenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid
CID 69077338
3-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenoxy]propan-1-ol;2,2,2-trifluoroacetic acid
CID 68767098
7-(2-fluoro-6-thiomorpholin-4-ylphenyl)-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 15982058
4-N-methyl-7-phenyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 68766237
2-[4-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
CID 87566537
7-[2-(4-chlorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine
CID 15983352
4-N-methyl-7-[2-pyrrol-1-yl-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 141163355
3-chloro-6-[2-chloro-6-methyl-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
CID 142574205
7-(2-bromophenyl)-4-N-ethylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 15983855
2-[[2-amino-7-[2-phenoxy-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethanol;2,2,2-trifluoroacetic acid
CID 15982185

Frequently Asked Questions

What is the IUPAC name of 7-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 87565919) is 7-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is CNc1nc(N)nc2nc(-c3c(Cl)cc(C(F)(F)F)cc3Cl)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is WHZCBAOQRZCBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2F3N5.C2HF3O2/c1-22-12-7-2-3-10(23-13(7)25-14(21)24-12)11-8(16)4-6(5-9(11)17)15(18,19)20;3-2(4,5)1(6)7/h2-5H,1H3,(H3,21,22,23,24,25);(H,6,7).
What are the key properties of 7-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
7-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 502.20 g/mol, XLogP of 5.27, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87565919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).