1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyrimidin-5-ylurea

C24H18FN7O3S — CID 170556379

IUPAC1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyrimidin-5-ylurea
SMILESCS(=O)(=O)c1cccc(-c2cnc3n[nH]c(-c4cc(F)cc(NC(=O)Nc5cncnc5)c4)c3c2)c1
InChIInChI=1S/C24H18FN7O3S/c1-36(34,35)20-4-2-3-14(7-20)16-8-21-22(31-32-23(21)28-10-16)15-5-17(25)9-18(6-15)29-24(33)30-19-11-26-13-27-12-19/h2-13H,1H3,(H,28,31,32)(H2,29,30,33)
InChIKeyOEHGEOWDIWFUCT-UHFFFAOYSA-N
MW503.52 g/mol
LogP4.27
Rot. Bonds5

About 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyrimidin-5-ylurea

1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyrimidin-5-ylurea (PubChem CID 170556379) has the molecular formula C24H18FN7O3S and a molecular weight of 503.52 g/mol. Its IUPAC name is 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyrimidin-5-ylurea.

Molecular Properties

Compound Name1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyrimidin-5-ylurea
PubChem CID170556379
Molecular FormulaC24H18FN7O3S
Molecular Weight503.52 g/mol
Exact Mass503.12
IUPAC Name1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyrimidin-5-ylurea
SMILESCS(=O)(=O)c1cccc(-c2cnc3n[nH]c(-c4cc(F)cc(NC(=O)Nc5cncnc5)c4)c3c2)c1
InChIInChI=1S/C24H18FN7O3S/c1-36(34,35)20-4-2-3-14(7-20)16-8-21-22(31-32-23(21)28-10-16)15-5-17(25)9-18(6-15)29-24(33)30-19-11-26-13-27-12-19/h2-13H,1H3,(H,28,31,32)(H2,29,30,33)
InChIKeyOEHGEOWDIWFUCT-UHFFFAOYSA-N
XLogP4.27
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyrimidin-5-ylurea?
The IUPAC name of 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyrimidin-5-ylurea (CID 170556379) is 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyrimidin-5-ylurea.
What is the SMILES notation for 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyrimidin-5-ylurea?
The canonical SMILES for 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyrimidin-5-ylurea is CS(=O)(=O)c1cccc(-c2cnc3n[nH]c(-c4cc(F)cc(NC(=O)Nc5cncnc5)c4)c3c2)c1.
What is the InChIKey of 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyrimidin-5-ylurea?
The InChIKey is OEHGEOWDIWFUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN7O3S/c1-36(34,35)20-4-2-3-14(7-20)16-8-21-22(31-32-23(21)28-10-16)15-5-17(25)9-18(6-15)29-24(33)30-19-11-26-13-27-12-19/h2-13H,1H3,(H,28,31,32)(H2,29,30,33).
What are the key properties of 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyrimidin-5-ylurea?
1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyrimidin-5-ylurea has a molecular weight of 503.52 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-[5-(3-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyrimidin-5-ylurea is sourced from PubChem (CID 170556379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).