1-(2-fluoro-5-methylphenyl)-3-[4-[3-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea

C21H18FN5O2 — CID 141360769

IUPAC1-(2-fluoro-5-methylphenyl)-3-[4-[3-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3ccnc4n[nH]c(CO)c34)cc2)c1
InChIInChI=1S/C21H18FN5O2/c1-12-2-7-16(22)17(10-12)25-21(29)24-14-5-3-13(4-6-14)15-8-9-23-20-19(15)18(11-28)26-27-20/h2-10,28H,11H2,1H3,(H,23,26,27)(H2,24,25,29)
InChIKeyAFENNISIGYKZOF-UHFFFAOYSA-N
MW391.41 g/mol
LogP4.21
Rot. Bonds4

About 1-(2-fluoro-5-methylphenyl)-3-[4-[3-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea

1-(2-fluoro-5-methylphenyl)-3-[4-[3-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea (PubChem CID 141360769) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)-3-[4-[3-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-fluoro-5-methylphenyl)-3-[4-[3-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea
PubChem CID141360769
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name1-(2-fluoro-5-methylphenyl)-3-[4-[3-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3ccnc4n[nH]c(CO)c34)cc2)c1
InChIInChI=1S/C21H18FN5O2/c1-12-2-7-16(22)17(10-12)25-21(29)24-14-5-3-13(4-6-14)15-8-9-23-20-19(15)18(11-28)26-27-20/h2-10,28H,11H2,1H3,(H,23,26,27)(H2,24,25,29)
InChIKeyAFENNISIGYKZOF-UHFFFAOYSA-N
XLogP4.21
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-(2-fluoro-5-methylphenyl)-3-[4-[3-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea with MolForge

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Related Compounds

1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11690518
1-[4-[3-amino-7-(methoxymethoxy)-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 11166445
1-[4-[3-amino-7-[2-(diethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 66680975
1-(4-chlorophenyl)-3-(2-fluoro-5-methylphenyl)urea
CID 742689
1-[4-[3-amino-7-(3-pyridin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 66680959
1-[4-(3-amino-7-fluoro-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 69169305
1-[4-(3-aminoimidazo[1,5-a]pyridin-8-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 25135144
1-[4-(4-amino-2-methylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 18450937
1-[4-(3-aminoisoquinolin-5-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 73295888
[6-amino-5-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-3-pyridinyl]boronic acid
CID 131735817
1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea
CID 175029449
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-[4-[3-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea?
The IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-[4-[3-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea (CID 141360769) is 1-(2-fluoro-5-methylphenyl)-3-[4-[3-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea.
What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)-3-[4-[3-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea?
The canonical SMILES for 1-(2-fluoro-5-methylphenyl)-3-[4-[3-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea is Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccnc4n[nH]c(CO)c34)cc2)c1.
What is the InChIKey of 1-(2-fluoro-5-methylphenyl)-3-[4-[3-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea?
The InChIKey is AFENNISIGYKZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-12-2-7-16(22)17(10-12)25-21(29)24-14-5-3-13(4-6-14)15-8-9-23-20-19(15)18(11-28)26-27-20/h2-10,28H,11H2,1H3,(H,23,26,27)(H2,24,25,29).
What are the key properties of 1-(2-fluoro-5-methylphenyl)-3-[4-[3-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea?
1-(2-fluoro-5-methylphenyl)-3-[4-[3-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea has a molecular weight of 391.41 g/mol, XLogP of 4.21, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methylphenyl)-3-[4-[3-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea is sourced from PubChem (CID 141360769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).