5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(4-methyl-3-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C20H20FN7O2S — CID 67419826

IUPAC5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(4-methyl-3-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1ccc(Nc2ncc(-c3[nH]nc4ncc(F)cc34)c(N)n2)cc1S(=O)(=O)C(C)C
InChIInChI=1S/C20H20FN7O2S/c1-10(2)31(29,30)16-7-13(5-4-11(16)3)25-20-24-9-15(18(22)26-20)17-14-6-12(21)8-23-19(14)28-27-17/h4-10H,1-3H3,(H,23,27,28)(H3,22,24,25,26)
InChIKeyNCGONCGCEPQIJM-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.37
Rot. Bonds5

About 5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(4-methyl-3-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(4-methyl-3-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 67419826) has the molecular formula C20H20FN7O2S and a molecular weight of 441.49 g/mol. Its IUPAC name is 5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(4-methyl-3-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(4-methyl-3-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID67419826
Molecular FormulaC20H20FN7O2S
Molecular Weight441.49 g/mol
Exact Mass441.14
IUPAC Name5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(4-methyl-3-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1ccc(Nc2ncc(-c3[nH]nc4ncc(F)cc34)c(N)n2)cc1S(=O)(=O)C(C)C
InChIInChI=1S/C20H20FN7O2S/c1-10(2)31(29,30)16-7-13(5-4-11(16)3)25-20-24-9-15(18(22)26-20)17-14-6-12(21)8-23-19(14)28-27-17/h4-10H,1-3H3,(H,23,27,28)(H3,22,24,25,26)
InChIKeyNCGONCGCEPQIJM-UHFFFAOYSA-N
XLogP3.37
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-N-(3-fluoro-4-methylsulfonylphenyl)-5-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 167516675
2-N-(4-methyl-3-methylsulfonylphenyl)-4-N-(5-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine
CID 71224815
5-(7-fluoro-2H-indazol-3-yl)-2-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 67419032
5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 68872687
5-[[4-[4-(1-cyanoethoxy)-3,5-dimethylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 15604862
2-N-(3-fluoro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidine-2,4-diamine
CID 167517434
5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 67047589
5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25187810
5-(5-fluoro-6-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-N-methyl-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 67420758
2-N-(3-chloro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidine-2,4-diamine
CID 167517266
2-N,4-N-bis(3-amino-4-methylphenyl)-5-fluoropyrimidine-2,4-diamine
CID 22060880
6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-1H-indole-3-carboxamide
CID 25124988

Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(4-methyl-3-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(4-methyl-3-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 67419826) is 5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(4-methyl-3-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(4-methyl-3-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(4-methyl-3-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1ccc(Nc2ncc(-c3[nH]nc4ncc(F)cc34)c(N)n2)cc1S(=O)(=O)C(C)C.
What is the InChIKey of 5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(4-methyl-3-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is NCGONCGCEPQIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O2S/c1-10(2)31(29,30)16-7-13(5-4-11(16)3)25-20-24-9-15(18(22)26-20)17-14-6-12(21)8-23-19(14)28-27-17/h4-10H,1-3H3,(H,23,27,28)(H3,22,24,25,26).
What are the key properties of 5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(4-methyl-3-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(4-methyl-3-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 441.49 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(4-methyl-3-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 67419826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).