2-chloroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate

C20H18ClFN8O2 — CID 66634903

IUPAC2-chloroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
SMILESNc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1NC(=O)OCCCl
InChIInChI=1S/C20H18ClFN8O2/c21-7-9-32-20(31)26-15-16(23)27-18(28-17(15)24)14-12-5-3-8-25-19(12)30(29-14)10-11-4-1-2-6-13(11)22/h1-6,8H,7,9-10H2,(H,26,31)(H4,23,24,27,28)
InChIKeyYDYXZTFTKZSWJI-UHFFFAOYSA-N
MW456.87 g/mol
LogP3.03
Rot. Bonds6

About 2-chloroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate

2-chloroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate (PubChem CID 66634903) has the molecular formula C20H18ClFN8O2 and a molecular weight of 456.87 g/mol. Its IUPAC name is 2-chloroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Name2-chloroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
PubChem CID66634903
Molecular FormulaC20H18ClFN8O2
Molecular Weight456.87 g/mol
Exact Mass456.12
IUPAC Name2-chloroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
SMILESNc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1NC(=O)OCCCl
InChIInChI=1S/C20H18ClFN8O2/c21-7-9-32-20(31)26-15-16(23)27-18(28-17(15)24)14-12-5-3-8-25-19(12)30(29-14)10-11-4-1-2-6-13(11)22/h1-6,8H,7,9-10H2,(H,26,31)(H4,23,24,27,28)
InChIKeyYDYXZTFTKZSWJI-UHFFFAOYSA-N
XLogP3.03
TPSA146.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.87
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-fluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
CID 56645203
[[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]-5-N-methylpyrimidine-4,5,6-triamine
CID 131874918
3-[4,6-diamino-5-(sulfinamoylamino)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine
CID 130245216
5-N-cyclobutyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,5,6-triamine
CID 66635083
ethyl 5,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate
CID 66614118
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
4-amino-6-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-5-carboxylic acid
CID 123321161
5-(cyclopropylmethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine
CID 137444694
5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2H-triazolo[4,5-d]pyrimidin-7-amine
CID 66613971
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-methylsulfinylethyl)pyrimidine-4,6-diamine
CID 157098050
3-[4,6-diamino-5-[methyl(methylsulfamoyl)amino]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine
CID 130244883

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?
The IUPAC name of 2-chloroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate (CID 66634903) is 2-chloroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate.
What is the SMILES notation for 2-chloroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?
The canonical SMILES for 2-chloroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate is Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1NC(=O)OCCCl.
What is the InChIKey of 2-chloroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?
The InChIKey is YDYXZTFTKZSWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN8O2/c21-7-9-32-20(31)26-15-16(23)27-18(28-17(15)24)14-12-5-3-8-25-19(12)30(29-14)10-11-4-1-2-6-13(11)22/h1-6,8H,7,9-10H2,(H,26,31)(H4,23,24,27,28).
What are the key properties of 2-chloroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?
2-chloroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate has a molecular weight of 456.87 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 66634903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).