1,1-diethyl-3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]urea

C22H22FN7O — CID 91806314

IUPAC1,1-diethyl-3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]urea
SMILESCCN(CC)C(=O)Nc1ccnc(-c2nn(Cc3ccccc3F)c3ncccc23)n1
InChIInChI=1S/C22H22FN7O/c1-3-29(4-2)22(31)27-18-11-13-24-20(26-18)19-16-9-7-12-25-21(16)30(28-19)14-15-8-5-6-10-17(15)23/h5-13H,3-4,14H2,1-2H3,(H,24,26,27,31)
InChIKeyOEFONSIAHDCWMJ-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.95
Rot. Bonds6

About 1,1-diethyl-3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]urea

1,1-diethyl-3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]urea (PubChem CID 91806314) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is 1,1-diethyl-3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1,1-diethyl-3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]urea
PubChem CID91806314
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC Name1,1-diethyl-3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]urea
SMILESCCN(CC)C(=O)Nc1ccnc(-c2nn(Cc3ccccc3F)c3ncccc23)n1
InChIInChI=1S/C22H22FN7O/c1-3-29(4-2)22(31)27-18-11-13-24-20(26-18)19-16-9-7-12-25-21(16)30(28-19)14-15-8-5-6-10-17(15)23/h5-13H,3-4,14H2,1-2H3,(H,24,26,27,31)
InChIKeyOEFONSIAHDCWMJ-UHFFFAOYSA-N
XLogP3.95
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1,2,4-triazole-3-carboxylic acid
CID 130229228
[[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]amino] propanoate
CID 174450727
[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-methylpyrimidin-5-yl] hydrogen carbonate
CID 66613961
4-amino-6-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-5-carboxylic acid
CID 123321161
ethyl 2-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate
CID 88533824
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-methyl-N-(2-methylbutyl)pyrimidin-4-amine
CID 58591865
ethyl 5,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate
CID 66614118
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine
CID 131874918
ethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 22714274
N-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 123253972
methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(trideuterio(113C)methyl)carbamate
CID 76974688
2-fluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
CID 56645203

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]urea?
The IUPAC name of 1,1-diethyl-3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]urea (CID 91806314) is 1,1-diethyl-3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]urea.
What is the SMILES notation for 1,1-diethyl-3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]urea?
The canonical SMILES for 1,1-diethyl-3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]urea is CCN(CC)C(=O)Nc1ccnc(-c2nn(Cc3ccccc3F)c3ncccc23)n1.
What is the InChIKey of 1,1-diethyl-3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]urea?
The InChIKey is OEFONSIAHDCWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O/c1-3-29(4-2)22(31)27-18-11-13-24-20(26-18)19-16-9-7-12-25-21(16)30(28-19)14-15-8-5-6-10-17(15)23/h5-13H,3-4,14H2,1-2H3,(H,24,26,27,31).
What are the key properties of 1,1-diethyl-3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]urea?
1,1-diethyl-3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]urea has a molecular weight of 419.46 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]urea is sourced from PubChem (CID 91806314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).