5-(7-fluoro-2H-indazol-3-yl)-2-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine

C19H17FN6O3S — CID 67419032

IUPAC5-(7-fluoro-2H-indazol-3-yl)-2-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(-c3[nH]nc4c(F)cccc34)c(N)n2)cc(S(C)(=O)=O)c1
InChIInChI=1S/C19H17FN6O3S/c1-29-11-6-10(7-12(8-11)30(2,27)28)23-19-22-9-14(18(21)24-19)16-13-4-3-5-15(20)17(13)26-25-16/h3-9H,1-2H3,(H,25,26)(H3,21,22,23,24)
InChIKeyASFXGJKLXOXTRX-UHFFFAOYSA-N
MW428.45 g/mol
LogP2.90
Rot. Bonds5

About 5-(7-fluoro-2H-indazol-3-yl)-2-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine

5-(7-fluoro-2H-indazol-3-yl)-2-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 67419032) has the molecular formula C19H17FN6O3S and a molecular weight of 428.45 g/mol. Its IUPAC name is 5-(7-fluoro-2H-indazol-3-yl)-2-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(7-fluoro-2H-indazol-3-yl)-2-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID67419032
Molecular FormulaC19H17FN6O3S
Molecular Weight428.45 g/mol
Exact Mass428.11
IUPAC Name5-(7-fluoro-2H-indazol-3-yl)-2-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(-c3[nH]nc4c(F)cccc34)c(N)n2)cc(S(C)(=O)=O)c1
InChIInChI=1S/C19H17FN6O3S/c1-29-11-6-10(7-12(8-11)30(2,27)28)23-19-22-9-14(18(21)24-19)16-13-4-3-5-15(20)17(13)26-25-16/h3-9H,1-2H3,(H,25,26)(H3,21,22,23,24)
InChIKeyASFXGJKLXOXTRX-UHFFFAOYSA-N
XLogP2.90
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(7-fluoro-2H-indazol-3-yl)-2-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(7-fluoro-2H-indazol-3-yl)-2-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine (CID 67419032) is 5-(7-fluoro-2H-indazol-3-yl)-2-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(7-fluoro-2H-indazol-3-yl)-2-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(7-fluoro-2H-indazol-3-yl)-2-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine is COc1cc(Nc2ncc(-c3[nH]nc4c(F)cccc34)c(N)n2)cc(S(C)(=O)=O)c1.
What is the InChIKey of 5-(7-fluoro-2H-indazol-3-yl)-2-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is ASFXGJKLXOXTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O3S/c1-29-11-6-10(7-12(8-11)30(2,27)28)23-19-22-9-14(18(21)24-19)16-13-4-3-5-15(20)17(13)26-25-16/h3-9H,1-2H3,(H,25,26)(H3,21,22,23,24).
What are the key properties of 5-(7-fluoro-2H-indazol-3-yl)-2-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
5-(7-fluoro-2H-indazol-3-yl)-2-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 428.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-fluoro-2H-indazol-3-yl)-2-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 67419032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).