N-[2-(5-chloro-2-fluorophenyl)-5-methylpyrimidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-7-amine

C25H20ClFN6O — CID 67470498

IUPACN-[2-(5-chloro-2-fluorophenyl)-5-methylpyrimidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-7-amine
SMILESCOc1ccc(Cn2ncc3nccc(Nc4nc(-c5cc(Cl)ccc5F)ncc4C)c32)cc1
InChIInChI=1S/C25H20ClFN6O/c1-15-12-29-25(19-11-17(26)5-8-20(19)27)32-24(15)31-21-9-10-28-22-13-30-33(23(21)22)14-16-3-6-18(34-2)7-4-16/h3-13H,14H2,1-2H3,(H,28,29,31,32)
InChIKeyYTHYKDYCUWPLQJ-UHFFFAOYSA-N
MW474.93 g/mol
LogP5.79
Rot. Bonds6

About N-[2-(5-chloro-2-fluorophenyl)-5-methylpyrimidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-7-amine

N-[2-(5-chloro-2-fluorophenyl)-5-methylpyrimidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-7-amine (PubChem CID 67470498) has the molecular formula C25H20ClFN6O and a molecular weight of 474.93 g/mol. Its IUPAC name is N-[2-(5-chloro-2-fluorophenyl)-5-methylpyrimidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-7-amine.

Molecular Properties

Compound NameN-[2-(5-chloro-2-fluorophenyl)-5-methylpyrimidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-7-amine
PubChem CID67470498
Molecular FormulaC25H20ClFN6O
Molecular Weight474.93 g/mol
Exact Mass474.14
IUPAC NameN-[2-(5-chloro-2-fluorophenyl)-5-methylpyrimidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-7-amine
SMILESCOc1ccc(Cn2ncc3nccc(Nc4nc(-c5cc(Cl)ccc5F)ncc4C)c32)cc1
InChIInChI=1S/C25H20ClFN6O/c1-15-12-29-25(19-11-17(26)5-8-20(19)27)32-24(15)31-21-9-10-28-22-13-30-33(23(21)22)14-16-3-6-18(34-2)7-4-16/h3-13H,14H2,1-2H3,(H,28,29,31,32)
InChIKeyYTHYKDYCUWPLQJ-UHFFFAOYSA-N
XLogP5.79
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.93
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-fluorophenyl)-5-methylpyrimidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-7-amine?
The IUPAC name of N-[2-(5-chloro-2-fluorophenyl)-5-methylpyrimidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-7-amine (CID 67470498) is N-[2-(5-chloro-2-fluorophenyl)-5-methylpyrimidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-7-amine.
What is the SMILES notation for N-[2-(5-chloro-2-fluorophenyl)-5-methylpyrimidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-7-amine?
The canonical SMILES for N-[2-(5-chloro-2-fluorophenyl)-5-methylpyrimidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-7-amine is COc1ccc(Cn2ncc3nccc(Nc4nc(-c5cc(Cl)ccc5F)ncc4C)c32)cc1.
What is the InChIKey of N-[2-(5-chloro-2-fluorophenyl)-5-methylpyrimidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-7-amine?
The InChIKey is YTHYKDYCUWPLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN6O/c1-15-12-29-25(19-11-17(26)5-8-20(19)27)32-24(15)31-21-9-10-28-22-13-30-33(23(21)22)14-16-3-6-18(34-2)7-4-16/h3-13H,14H2,1-2H3,(H,28,29,31,32).
What are the key properties of N-[2-(5-chloro-2-fluorophenyl)-5-methylpyrimidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-7-amine?
N-[2-(5-chloro-2-fluorophenyl)-5-methylpyrimidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-7-amine has a molecular weight of 474.93 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2-fluorophenyl)-5-methylpyrimidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-7-amine is sourced from PubChem (CID 67470498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).