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

C19H17FN6O3S — CID 67418741

IUPAC2-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(S(C)(=O)=O)cc1N(c1nccc(N)n1)c1n[nH]c2ccc(F)cc12
InChIInChI=1S/C19H17FN6O3S/c1-29-16-6-4-12(30(2,27)28)10-15(16)26(19-22-8-7-17(21)23-19)18-13-9-11(20)3-5-14(13)24-25-18/h3-10H,1-2H3,(H,24,25)(H2,21,22,23)
InChIKeyGBLJEDXMVSAUOG-UHFFFAOYSA-N
MW428.45 g/mol
LogP2.96
Rot. Bonds5

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

2-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 67418741) has the molecular formula C19H17FN6O3S and a molecular weight of 428.45 g/mol. Its IUPAC name is 2-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID67418741
Molecular FormulaC19H17FN6O3S
Molecular Weight428.45 g/mol
Exact Mass428.11
IUPAC Name2-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(S(C)(=O)=O)cc1N(c1nccc(N)n1)c1n[nH]c2ccc(F)cc12
InChIInChI=1S/C19H17FN6O3S/c1-29-16-6-4-12(30(2,27)28)10-15(16)26(19-22-8-7-17(21)23-19)18-13-9-11(20)3-5-14(13)24-25-18/h3-10H,1-2H3,(H,24,25)(H2,21,22,23)
InChIKeyGBLJEDXMVSAUOG-UHFFFAOYSA-N
XLogP2.96
TPSA127.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine (CID 67418741) is 2-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine is COc1ccc(S(C)(=O)=O)cc1N(c1nccc(N)n1)c1n[nH]c2ccc(F)cc12.
What is the InChIKey of 2-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is GBLJEDXMVSAUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O3S/c1-29-16-6-4-12(30(2,27)28)10-15(16)26(19-22-8-7-17(21)23-19)18-13-9-11(20)3-5-14(13)24-25-18/h3-10H,1-2H3,(H,24,25)(H2,21,22,23).
What are the key properties of 2-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
2-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 428.45 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 67418741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).