4-N-(5,7-difluoro-1H-indazol-3-yl)-2-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C21H17F5N6O4 — CID 157385160

IUPAC4-N-(5,7-difluoro-1H-indazol-3-yl)-2-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Nc2nccc(Nc3n[nH]c4c(F)cc(F)cc34)n2)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16F2N6O2.C2HF3O2/c1-28-14-4-3-11(9-15(14)29-2)23-19-22-6-5-16(25-19)24-18-12-7-10(20)8-13(21)17(12)26-27-18;3-2(4,5)1(6)7/h3-9H,1-2H3,(H3,22,23,24,25,26,27);(H,6,7)
InChIKeyBLIQDCZJPSLBTF-UHFFFAOYSA-N
MW512.40 g/mol
LogP4.77
Rot. Bonds6

About 4-N-(5,7-difluoro-1H-indazol-3-yl)-2-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

4-N-(5,7-difluoro-1H-indazol-3-yl)-2-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 157385160) has the molecular formula C21H17F5N6O4 and a molecular weight of 512.40 g/mol. Its IUPAC name is 4-N-(5,7-difluoro-1H-indazol-3-yl)-2-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-N-(5,7-difluoro-1H-indazol-3-yl)-2-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID157385160
Molecular FormulaC21H17F5N6O4
Molecular Weight512.40 g/mol
Exact Mass512.12
IUPAC Name4-N-(5,7-difluoro-1H-indazol-3-yl)-2-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Nc2nccc(Nc3n[nH]c4c(F)cc(F)cc34)n2)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16F2N6O2.C2HF3O2/c1-28-14-4-3-11(9-15(14)29-2)23-19-22-6-5-16(25-19)24-18-12-7-10(20)8-13(21)17(12)26-27-18;3-2(4,5)1(6)7/h3-9H,1-2H3,(H3,22,23,24,25,26,27);(H,6,7)
InChIKeyBLIQDCZJPSLBTF-UHFFFAOYSA-N
XLogP4.77
TPSA134.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.40
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-N-(3,4-dimethoxyphenyl)-4-N-(4-fluoro-1H-indazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 71224722
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-(5,7-difluoro-1H-indazol-3-yl)-5-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 67406256
4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71224884
2-N-[4-(trifluoromethyl)phenyl]-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 117091406
4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71224801
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112904327
2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112903721
5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
CID 56655414
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

Frequently Asked Questions

What is the IUPAC name of 4-N-(5,7-difluoro-1H-indazol-3-yl)-2-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 4-N-(5,7-difluoro-1H-indazol-3-yl)-2-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-N-(5,7-difluoro-1H-indazol-3-yl)-2-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-N-(5,7-difluoro-1H-indazol-3-yl)-2-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is COc1ccc(Nc2nccc(Nc3n[nH]c4c(F)cc(F)cc34)n2)cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 4-N-(5,7-difluoro-1H-indazol-3-yl)-2-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is BLIQDCZJPSLBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6O2.C2HF3O2/c1-28-14-4-3-11(9-15(14)29-2)23-19-22-6-5-16(25-19)24-18-12-7-10(20)8-13(21)17(12)26-27-18;3-2(4,5)1(6)7/h3-9H,1-2H3,(H3,22,23,24,25,26,27);(H,6,7).
What are the key properties of 4-N-(5,7-difluoro-1H-indazol-3-yl)-2-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
4-N-(5,7-difluoro-1H-indazol-3-yl)-2-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 512.40 g/mol, XLogP of 4.77, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5,7-difluoro-1H-indazol-3-yl)-2-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157385160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).