5-fluoro-2-N-(2-methoxy-5-propan-2-ylsulfonylphenyl)-4-N-methyl-2-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine

C23H25FN6O3S — CID 123867201

IUPAC5-fluoro-2-N-(2-methoxy-5-propan-2-ylsulfonylphenyl)-4-N-methyl-2-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine
SMILESCNc1nc(N(c2ccc3c(C)[nH]nc3c2)c2cc(S(=O)(=O)C(C)C)ccc2OC)ncc1F
InChIInChI=1S/C23H25FN6O3S/c1-13(2)34(31,32)16-7-9-21(33-5)20(11-16)30(23-26-12-18(24)22(25-4)27-23)15-6-8-17-14(3)28-29-19(17)10-15/h6-13H,1-5H3,(H,28,29)(H,25,26,27)
InChIKeyYOCLZGYSSQTZQO-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.50
Rot. Bonds7

About 5-fluoro-2-N-(2-methoxy-5-propan-2-ylsulfonylphenyl)-4-N-methyl-2-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine

5-fluoro-2-N-(2-methoxy-5-propan-2-ylsulfonylphenyl)-4-N-methyl-2-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine (PubChem CID 123867201) has the molecular formula C23H25FN6O3S and a molecular weight of 484.56 g/mol. Its IUPAC name is 5-fluoro-2-N-(2-methoxy-5-propan-2-ylsulfonylphenyl)-4-N-methyl-2-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-(2-methoxy-5-propan-2-ylsulfonylphenyl)-4-N-methyl-2-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine
PubChem CID123867201
Molecular FormulaC23H25FN6O3S
Molecular Weight484.56 g/mol
Exact Mass484.17
IUPAC Name5-fluoro-2-N-(2-methoxy-5-propan-2-ylsulfonylphenyl)-4-N-methyl-2-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine
SMILESCNc1nc(N(c2ccc3c(C)[nH]nc3c2)c2cc(S(=O)(=O)C(C)C)ccc2OC)ncc1F
InChIInChI=1S/C23H25FN6O3S/c1-13(2)34(31,32)16-7-9-21(33-5)20(11-16)30(23-26-12-18(24)22(25-4)27-23)15-6-8-17-14(3)28-29-19(17)10-15/h6-13H,1-5H3,(H,28,29)(H,25,26,27)
InChIKeyYOCLZGYSSQTZQO-UHFFFAOYSA-N
XLogP4.50
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Sdccggsk-0000079.P001
CID 9955516
2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine
CID 10296887
4-N-(7-fluoro-1H-indazol-3-yl)-2-N-(4-methoxy-3-methylsulfonylphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 53469078
3-[[4-[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl(ethyl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methoxybenzenesulfonamide
CID 126962283
US11052091, Example 5-8
CID 162678137
2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride
CID 57395310
3-[[5-fluoro-4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-N-methylbenzenesulfonamide
CID 9890925
2-N-(5-ethylsulfonyl-2-methoxyphenyl)-5-fluoro-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine
CID 10205434
3-[[5-fluoro-4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide
CID 10207136
5-fluoro-2-N-(2-methoxy-5-propan-2-ylsulfonylphenyl)-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine
CID 10227899
4-N-ethyl-5-fluoro-2-N-(2-methoxy-5-methylsulfonylphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine
CID 10298887
2-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methylsulfonylaniline
CID 16045888

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-(2-methoxy-5-propan-2-ylsulfonylphenyl)-4-N-methyl-2-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-(2-methoxy-5-propan-2-ylsulfonylphenyl)-4-N-methyl-2-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine (CID 123867201) is 5-fluoro-2-N-(2-methoxy-5-propan-2-ylsulfonylphenyl)-4-N-methyl-2-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-(2-methoxy-5-propan-2-ylsulfonylphenyl)-4-N-methyl-2-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-(2-methoxy-5-propan-2-ylsulfonylphenyl)-4-N-methyl-2-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine is CNc1nc(N(c2ccc3c(C)[nH]nc3c2)c2cc(S(=O)(=O)C(C)C)ccc2OC)ncc1F.
What is the InChIKey of 5-fluoro-2-N-(2-methoxy-5-propan-2-ylsulfonylphenyl)-4-N-methyl-2-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine?
The InChIKey is YOCLZGYSSQTZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3S/c1-13(2)34(31,32)16-7-9-21(33-5)20(11-16)30(23-26-12-18(24)22(25-4)27-23)15-6-8-17-14(3)28-29-19(17)10-15/h6-13H,1-5H3,(H,28,29)(H,25,26,27).
What are the key properties of 5-fluoro-2-N-(2-methoxy-5-propan-2-ylsulfonylphenyl)-4-N-methyl-2-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine?
5-fluoro-2-N-(2-methoxy-5-propan-2-ylsulfonylphenyl)-4-N-methyl-2-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine has a molecular weight of 484.56 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-(2-methoxy-5-propan-2-ylsulfonylphenyl)-4-N-methyl-2-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 123867201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).