4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(3-methylsulfonyl-5-morpholin-4-ylphenyl)pyrimidine-2,4-diamine

C21H21FN8O3S — CID 67435402

IUPAC4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(3-methylsulfonyl-5-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cc(Nc2nccc(Nc3[nH]nc4ncc(F)cc34)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C21H21FN8O3S/c1-34(31,32)16-10-14(9-15(11-16)30-4-6-33-7-5-30)25-21-23-3-2-18(27-21)26-20-17-8-13(22)12-24-19(17)28-29-20/h2-3,8-12H,4-7H2,1H3,(H3,23,24,25,26,27,28,29)
InChIKeyCNKQACSLNDJGIK-UHFFFAOYSA-N
MW484.52 g/mol
LogP2.61
Rot. Bonds6

About 4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(3-methylsulfonyl-5-morpholin-4-ylphenyl)pyrimidine-2,4-diamine

4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(3-methylsulfonyl-5-morpholin-4-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 67435402) has the molecular formula C21H21FN8O3S and a molecular weight of 484.52 g/mol. Its IUPAC name is 4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(3-methylsulfonyl-5-morpholin-4-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(3-methylsulfonyl-5-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
PubChem CID67435402
Molecular FormulaC21H21FN8O3S
Molecular Weight484.52 g/mol
Exact Mass484.14
IUPAC Name4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(3-methylsulfonyl-5-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cc(Nc2nccc(Nc3[nH]nc4ncc(F)cc34)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C21H21FN8O3S/c1-34(31,32)16-10-14(9-15(11-16)30-4-6-33-7-5-30)25-21-23-3-2-18(27-21)26-20-17-8-13(22)12-24-19(17)28-29-20/h2-3,8-12H,4-7H2,1H3,(H3,23,24,25,26,27,28,29)
InChIKeyCNKQACSLNDJGIK-UHFFFAOYSA-N
XLogP2.61
TPSA138.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(3-methylsulfonyl-5-morpholin-4-ylphenyl)pyrimidine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

2-N-(4-methyl-3-methylsulfonylphenyl)-4-N-(5-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine
CID 71224815
2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
CID 52948082
4-chloro-N-(3,5-dimorpholin-4-ylphenyl)pyrimidin-2-amine;2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
CID 159370538
4-N-(5,6-difluoro-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 53469647
4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-(3-fluoro-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 66931341
5-fluoro-4-(5-fluoro-1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 24889684
4-N-(4-fluorophenyl)-2-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 141211169
4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71233489
4-methyl-N-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 171509337
2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methyl-4-N-(5-methyl-2-pyridinyl)pyrimidine-2,4-diamine
CID 42645951
4-methyl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 123331778
4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71224884

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(3-methylsulfonyl-5-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(3-methylsulfonyl-5-morpholin-4-ylphenyl)pyrimidine-2,4-diamine (CID 67435402) is 4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(3-methylsulfonyl-5-morpholin-4-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(3-methylsulfonyl-5-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(3-methylsulfonyl-5-morpholin-4-ylphenyl)pyrimidine-2,4-diamine is CS(=O)(=O)c1cc(Nc2nccc(Nc3[nH]nc4ncc(F)cc34)n2)cc(N2CCOCC2)c1.
What is the InChIKey of 4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(3-methylsulfonyl-5-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is CNKQACSLNDJGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8O3S/c1-34(31,32)16-10-14(9-15(11-16)30-4-6-33-7-5-30)25-21-23-3-2-18(27-21)26-20-17-8-13(22)12-24-19(17)28-29-20/h2-3,8-12H,4-7H2,1H3,(H3,23,24,25,26,27,28,29).
What are the key properties of 4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(3-methylsulfonyl-5-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(3-methylsulfonyl-5-morpholin-4-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 484.52 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(3-methylsulfonyl-5-morpholin-4-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 67435402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).