N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

C27H24ClFN6O — CID 118211170

About N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 118211170) has the molecular formula C27H24ClFN6O and a molecular weight of 502.98 g/mol. Its IUPAC name is N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
• PubChem CID: 118211170
• Molecular Formula: C27H24ClFN6O
• Molecular Weight: 502.98 g/mol
• Exact Mass: 502.17
• IUPAC Name: N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
• SMILES: COc1ccc(Cc2nc(Nc3cc(-c4cc(Cl)ccc4F)ncc3C(C)C)c3cn[nH]c3n2)cc1
• InChI: InChI=1S/C27H24ClFN6O/c1-15(2)20-13-30-23(19-11-17(28)6-9-22(19)29)12-24(20)32-26-21-14-31-35-27(21)34-25(33-26)10-16-4-7-18(36-3)8-5-16/h4-9,11-15H,10H2,1-3H3,(H2,30,31,32,33,34,35)
• InChIKey: YYONJWPRFPHYJP-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.98
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?

The IUPAC name of N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 118211170) is N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

What is the SMILES notation for N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?

The canonical SMILES for N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is COc1ccc(Cc2nc(Nc3cc(-c4cc(Cl)ccc4F)ncc3C(C)C)c3cn[nH]c3n2)cc1.

What is the InChIKey of N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?

The InChIKey is YYONJWPRFPHYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN6O/c1-15(2)20-13-30-23(19-11-17(28)6-9-22(19)29)12-24(20)32-26-21-14-31-35-27(21)34-25(33-26)10-16-4-7-18(36-3)8-5-16/h4-9,11-15H,10H2,1-3H3,(H2,30,31,32,33,34,35).

What are the key properties of N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?

N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 502.98 g/mol, XLogP of 6.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-6-[(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118211170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).