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

C19H17FN6O3S — CID 71224801

IUPAC4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(S(C)(=O)=O)cc1Nc1nccc(Nc2n[nH]c3ccc(F)cc23)n1
InChIInChI=1S/C19H17FN6O3S/c1-29-16-6-4-12(30(2,27)28)10-15(16)22-19-21-8-7-17(24-19)23-18-13-9-11(20)3-5-14(13)25-26-18/h3-10H,1-2H3,(H3,21,22,23,24,25,26)
InChIKeySMGKUAVLCNHKPU-UHFFFAOYSA-N
MW428.45 g/mol
LogP3.39
Rot. Bonds6

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

4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 71224801) has the molecular formula C19H17FN6O3S and a molecular weight of 428.45 g/mol. Its IUPAC name is 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID71224801
Molecular FormulaC19H17FN6O3S
Molecular Weight428.45 g/mol
Exact Mass428.11
IUPAC Name4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(S(C)(=O)=O)cc1Nc1nccc(Nc2n[nH]c3ccc(F)cc23)n1
InChIInChI=1S/C19H17FN6O3S/c1-29-16-6-4-12(30(2,27)28)10-15(16)22-19-21-8-7-17(24-19)23-18-13-9-11(20)3-5-14(13)25-26-18/h3-10H,1-2H3,(H3,21,22,23,24,25,26)
InChIKeySMGKUAVLCNHKPU-UHFFFAOYSA-N
XLogP3.39
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.39
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)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine (CID 71224801) is 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine is COc1ccc(S(C)(=O)=O)cc1Nc1nccc(Nc2n[nH]c3ccc(F)cc23)n1.
What is the InChIKey of 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is SMGKUAVLCNHKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O3S/c1-29-16-6-4-12(30(2,27)28)10-15(16)22-19-21-8-7-17(24-19)23-18-13-9-11(20)3-5-14(13)25-26-18/h3-10H,1-2H3,(H3,21,22,23,24,25,26).
What are the key properties of 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
4-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 3.39, 6 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)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 71224801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).