4-N-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C21H18F4N6O4S — CID 71224752

IUPAC4-N-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCN(c1ccnc(Nc2cccc(S(C)(=O)=O)c2)n1)c1n[nH]c2ccc(F)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17FN6O2S.C2HF3O2/c1-26(18-15-10-12(20)6-7-16(15)24-25-18)17-8-9-21-19(23-17)22-13-4-3-5-14(11-13)29(2,27)28;3-2(4,5)1(6)7/h3-11H,1-2H3,(H,24,25)(H,21,22,23);(H,6,7)
InChIKeyDEPCNHVNMAZXAQ-UHFFFAOYSA-N
MW526.47 g/mol
LogP4.04
Rot. Bonds5

About 4-N-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

4-N-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 71224752) has the molecular formula C21H18F4N6O4S and a molecular weight of 526.47 g/mol. Its IUPAC name is 4-N-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-N-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID71224752
Molecular FormulaC21H18F4N6O4S
Molecular Weight526.47 g/mol
Exact Mass526.10
IUPAC Name4-N-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCN(c1ccnc(Nc2cccc(S(C)(=O)=O)c2)n1)c1n[nH]c2ccc(F)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17FN6O2S.C2HF3O2/c1-26(18-15-10-12(20)6-7-16(15)24-25-18)17-8-9-21-19(23-17)22-13-4-3-5-14(11-13)29(2,27)28;3-2(4,5)1(6)7/h3-11H,1-2H3,(H,24,25)(H,21,22,23);(H,6,7)
InChIKeyDEPCNHVNMAZXAQ-UHFFFAOYSA-N
XLogP4.04
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.47
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-N-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 71224752) is 4-N-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-N-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-N-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is CN(c1ccnc(Nc2cccc(S(C)(=O)=O)c2)n1)c1n[nH]c2ccc(F)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-N-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is DEPCNHVNMAZXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O2S.C2HF3O2/c1-26(18-15-10-12(20)6-7-16(15)24-25-18)17-8-9-21-19(23-17)22-13-4-3-5-14(11-13)29(2,27)28;3-2(4,5)1(6)7/h3-11H,1-2H3,(H,24,25)(H,21,22,23);(H,6,7).
What are the key properties of 4-N-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
4-N-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 526.47 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71224752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).