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

C23H25FN6O3S — CID 10227899

IUPAC5-fluoro-2-N-(2-methoxy-5-propan-2-ylsulfonylphenyl)-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine
SMILESCOc1ccc(S(=O)(=O)C(C)C)cc1Nc1ncc(F)c(N(C)c2ccc3c(C)[nH]nc3c2)n1
InChIInChI=1S/C23H25FN6O3S/c1-13(2)34(31,32)16-7-9-21(33-5)20(11-16)26-23-25-12-18(24)22(27-23)30(4)15-6-8-17-14(3)28-29-19(17)10-15/h6-13H,1-5H3,(H,28,29)(H,25,26,27)
InChIKeyCCAVHDVJKVYFCH-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.50
Rot. Bonds7

About 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

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 (PubChem CID 10227899) 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-4-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-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine
PubChem CID10227899
Molecular FormulaC23H25FN6O3S
Molecular Weight484.56 g/mol
Exact Mass484.17
IUPAC Name5-fluoro-2-N-(2-methoxy-5-propan-2-ylsulfonylphenyl)-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine
SMILESCOc1ccc(S(=O)(=O)C(C)C)cc1Nc1ncc(F)c(N(C)c2ccc3c(C)[nH]nc3c2)n1
InChIInChI=1S/C23H25FN6O3S/c1-13(2)34(31,32)16-7-9-21(33-5)20(11-16)26-23-25-12-18(24)22(27-23)30(4)15-6-8-17-14(3)28-29-19(17)10-15/h6-13H,1-5H3,(H,28,29)(H,25,26,27)
InChIKeyCCAVHDVJKVYFCH-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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(S(=O)(=O)C(C)C)cc1Nc1ncc(F)c(N(C)c2ccc3c(C)[nH]nc3c2)n1.
What is the InChIKey of 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?
The InChIKey is CCAVHDVJKVYFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3S/c1-13(2)34(31,32)16-7-9-21(33-5)20(11-16)26-23-25-12-18(24)22(27-23)30(4)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-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine?
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 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-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 10227899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).