2-N-(5-fluoro-1H-indazol-3-yl)-2-N-[(4-fluoro-3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine

C19H16F2N6O2S — CID 123767114

IUPAC2-N-(5-fluoro-1H-indazol-3-yl)-2-N-[(4-fluoro-3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cc(CN(c2nccc(N)n2)c2n[nH]c3ccc(F)cc23)ccc1F
InChIInChI=1S/C19H16F2N6O2S/c1-30(28,29)16-8-11(2-4-14(16)21)10-27(19-23-7-6-17(22)24-19)18-13-9-12(20)3-5-15(13)25-26-18/h2-9H,10H2,1H3,(H,25,26)(H2,22,23,24)
InChIKeyZGDVEEKWEJUFKR-UHFFFAOYSA-N
MW430.44 g/mol
LogP2.96
Rot. Bonds5

About 2-N-(5-fluoro-1H-indazol-3-yl)-2-N-[(4-fluoro-3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine

2-N-(5-fluoro-1H-indazol-3-yl)-2-N-[(4-fluoro-3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 123767114) has the molecular formula C19H16F2N6O2S and a molecular weight of 430.44 g/mol. Its IUPAC name is 2-N-(5-fluoro-1H-indazol-3-yl)-2-N-[(4-fluoro-3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(5-fluoro-1H-indazol-3-yl)-2-N-[(4-fluoro-3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID123767114
Molecular FormulaC19H16F2N6O2S
Molecular Weight430.44 g/mol
Exact Mass430.10
IUPAC Name2-N-(5-fluoro-1H-indazol-3-yl)-2-N-[(4-fluoro-3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cc(CN(c2nccc(N)n2)c2n[nH]c3ccc(F)cc23)ccc1F
InChIInChI=1S/C19H16F2N6O2S/c1-30(28,29)16-8-11(2-4-14(16)21)10-27(19-23-7-6-17(22)24-19)18-13-9-12(20)3-5-15(13)25-26-18/h2-9H,10H2,1H3,(H,25,26)(H2,22,23,24)
InChIKeyZGDVEEKWEJUFKR-UHFFFAOYSA-N
XLogP2.96
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(5-fluoro-1H-indazol-3-yl)-2-N-[(4-fluoro-3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(5-fluoro-1H-indazol-3-yl)-2-N-[(4-fluoro-3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine (CID 123767114) is 2-N-(5-fluoro-1H-indazol-3-yl)-2-N-[(4-fluoro-3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(5-fluoro-1H-indazol-3-yl)-2-N-[(4-fluoro-3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(5-fluoro-1H-indazol-3-yl)-2-N-[(4-fluoro-3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine is CS(=O)(=O)c1cc(CN(c2nccc(N)n2)c2n[nH]c3ccc(F)cc23)ccc1F.
What is the InChIKey of 2-N-(5-fluoro-1H-indazol-3-yl)-2-N-[(4-fluoro-3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is ZGDVEEKWEJUFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6O2S/c1-30(28,29)16-8-11(2-4-14(16)21)10-27(19-23-7-6-17(22)24-19)18-13-9-12(20)3-5-15(13)25-26-18/h2-9H,10H2,1H3,(H,25,26)(H2,22,23,24).
What are the key properties of 2-N-(5-fluoro-1H-indazol-3-yl)-2-N-[(4-fluoro-3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine?
2-N-(5-fluoro-1H-indazol-3-yl)-2-N-[(4-fluoro-3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 430.44 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-fluoro-1H-indazol-3-yl)-2-N-[(4-fluoro-3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 123767114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).