2-N-(3,4-dimethoxyphenyl)-4-N-(5-methyl-2-phenylpyrazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C24H23F3N6O4 — CID 53476776

IUPAC2-N-(3,4-dimethoxyphenyl)-4-N-(5-methyl-2-phenylpyrazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Nc2nccc(Nc3cc(C)nn3-c3ccccc3)n2)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N6O2.C2HF3O2/c1-15-13-21(28(27-15)17-7-5-4-6-8-17)25-20-11-12-23-22(26-20)24-16-9-10-18(29-2)19(14-16)30-3;3-2(4,5)1(6)7/h4-14H,1-3H3,(H2,23,24,25,26);(H,6,7)
InChIKeyUXNPKSUQNPBAML-UHFFFAOYSA-N
MW516.48 g/mol
LogP5.11
Rot. Bonds7

About 2-N-(3,4-dimethoxyphenyl)-4-N-(5-methyl-2-phenylpyrazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

2-N-(3,4-dimethoxyphenyl)-4-N-(5-methyl-2-phenylpyrazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 53476776) has the molecular formula C24H23F3N6O4 and a molecular weight of 516.48 g/mol. Its IUPAC name is 2-N-(3,4-dimethoxyphenyl)-4-N-(5-methyl-2-phenylpyrazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-N-(3,4-dimethoxyphenyl)-4-N-(5-methyl-2-phenylpyrazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID53476776
Molecular FormulaC24H23F3N6O4
Molecular Weight516.48 g/mol
Exact Mass516.17
IUPAC Name2-N-(3,4-dimethoxyphenyl)-4-N-(5-methyl-2-phenylpyrazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Nc2nccc(Nc3cc(C)nn3-c3ccccc3)n2)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N6O2.C2HF3O2/c1-15-13-21(28(27-15)17-7-5-4-6-8-17)25-20-11-12-23-22(26-20)24-16-9-10-18(29-2)19(14-16)30-3;3-2(4,5)1(6)7/h4-14H,1-3H3,(H2,23,24,25,26);(H,6,7)
InChIKeyUXNPKSUQNPBAML-UHFFFAOYSA-N
XLogP5.11
TPSA123.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.48
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-N-(3,4-dimethoxyphenyl)-4-N-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]pyrimidine-2,4-diamine
CID 71232363
2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 53476092
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-[1-(4-methoxyphenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidine-2,4-diamine
CID 53476086
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
4-N-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 53476545
2-N-(3,4-dimethoxyphenyl)-4-N-(4,5-dimethyl-2-pyridin-3-ylpyrazol-3-yl)pyrimidine-2,4-diamine
CID 71225028
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
4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid
CID 70702136
4-N-(3,4-dimethoxyphenyl)-2-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112903113
N-(3,4-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112896527

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4-dimethoxyphenyl)-4-N-(5-methyl-2-phenylpyrazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-N-(3,4-dimethoxyphenyl)-4-N-(5-methyl-2-phenylpyrazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 53476776) is 2-N-(3,4-dimethoxyphenyl)-4-N-(5-methyl-2-phenylpyrazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-N-(3,4-dimethoxyphenyl)-4-N-(5-methyl-2-phenylpyrazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-N-(3,4-dimethoxyphenyl)-4-N-(5-methyl-2-phenylpyrazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is COc1ccc(Nc2nccc(Nc3cc(C)nn3-c3ccccc3)n2)cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 2-N-(3,4-dimethoxyphenyl)-4-N-(5-methyl-2-phenylpyrazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is UXNPKSUQNPBAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2.C2HF3O2/c1-15-13-21(28(27-15)17-7-5-4-6-8-17)25-20-11-12-23-22(26-20)24-16-9-10-18(29-2)19(14-16)30-3;3-2(4,5)1(6)7/h4-14H,1-3H3,(H2,23,24,25,26);(H,6,7).
What are the key properties of 2-N-(3,4-dimethoxyphenyl)-4-N-(5-methyl-2-phenylpyrazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
2-N-(3,4-dimethoxyphenyl)-4-N-(5-methyl-2-phenylpyrazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 516.48 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dimethoxyphenyl)-4-N-(5-methyl-2-phenylpyrazol-3-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53476776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).