2-N-(3,4-dimethoxyphenyl)-4-N-(4-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C21H18F4N6O4 — CID 71224722

IUPAC2-N-(3,4-dimethoxyphenyl)-4-N-(4-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Nc2nccc(Nc3n[nH]c4cccc(F)c34)n2)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17FN6O2.C2HF3O2/c1-27-14-7-6-11(10-15(14)28-2)22-19-21-9-8-16(24-19)23-18-17-12(20)4-3-5-13(17)25-26-18;3-2(4,5)1(6)7/h3-10H,1-2H3,(H3,21,22,23,24,25,26);(H,6,7)
InChIKeyMRNWWQJIYRLRPY-UHFFFAOYSA-N
MW494.41 g/mol
LogP4.63
Rot. Bonds6

About 2-N-(3,4-dimethoxyphenyl)-4-N-(4-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

2-N-(3,4-dimethoxyphenyl)-4-N-(4-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 71224722) has the molecular formula C21H18F4N6O4 and a molecular weight of 494.41 g/mol. Its IUPAC name is 2-N-(3,4-dimethoxyphenyl)-4-N-(4-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-N-(3,4-dimethoxyphenyl)-4-N-(4-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID71224722
Molecular FormulaC21H18F4N6O4
Molecular Weight494.41 g/mol
Exact Mass494.13
IUPAC Name2-N-(3,4-dimethoxyphenyl)-4-N-(4-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Nc2nccc(Nc3n[nH]c4cccc(F)c34)n2)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17FN6O2.C2HF3O2/c1-27-14-7-6-11(10-15(14)28-2)22-19-21-9-8-16(24-19)23-18-17-12(20)4-3-5-13(17)25-26-18;3-2(4,5)1(6)7/h3-10H,1-2H3,(H3,21,22,23,24,25,26);(H,6,7)
InChIKeyMRNWWQJIYRLRPY-UHFFFAOYSA-N
XLogP4.63
TPSA134.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.41
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-(5,7-difluoro-1H-indazol-3-yl)-2-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 157385160
2-N-(3,4-dimethoxyphenyl)-4-N-(6-methoxy-1H-indazol-3-yl)pyrimidine-2,4-diamine
CID 71224603
2-N-(3,4-dimethoxyphenyl)-4-N-(5-methyl-2-phenylpyrazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 53476776
2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112903721
2-N-(3,4-dimethoxyphenyl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine
CID 10133924
2-(3,4-dimethoxyanilino)-N-[(2-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109305458
5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
CID 56655414
2-N-[4-(trifluoromethyl)phenyl]-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 117091406
5-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-1H-indazole-3-carboxamide
CID 167914687
4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid
CID 70702136
2-(3,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)pyrimidine-4-carboxamide
CID 109315347
2-N-(3,4-dimethoxyphenyl)-4-N-[1-(4-methoxyphenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidine-2,4-diamine
CID 53476086

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4-dimethoxyphenyl)-4-N-(4-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-N-(3,4-dimethoxyphenyl)-4-N-(4-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 71224722) is 2-N-(3,4-dimethoxyphenyl)-4-N-(4-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-N-(3,4-dimethoxyphenyl)-4-N-(4-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-N-(3,4-dimethoxyphenyl)-4-N-(4-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is COc1ccc(Nc2nccc(Nc3n[nH]c4cccc(F)c34)n2)cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 2-N-(3,4-dimethoxyphenyl)-4-N-(4-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is MRNWWQJIYRLRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O2.C2HF3O2/c1-27-14-7-6-11(10-15(14)28-2)22-19-21-9-8-16(24-19)23-18-17-12(20)4-3-5-13(17)25-26-18;3-2(4,5)1(6)7/h3-10H,1-2H3,(H3,21,22,23,24,25,26);(H,6,7).
What are the key properties of 2-N-(3,4-dimethoxyphenyl)-4-N-(4-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
2-N-(3,4-dimethoxyphenyl)-4-N-(4-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 494.41 g/mol, XLogP of 4.63, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dimethoxyphenyl)-4-N-(4-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71224722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).