2-(4-chlorophenoxy)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-methylpropanamide

C25H21ClFN7O2 — CID 41242194

IUPAC2-(4-chlorophenoxy)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-methylpropanamide
SMILESCc1cc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(-c2ncnc3c2cnn3-c2ccc(F)cc2)n1
InChIInChI=1S/C25H21ClFN7O2/c1-15-12-21(31-24(35)25(2,3)36-19-10-4-16(26)5-11-19)34(32-15)23-20-13-30-33(22(20)28-14-29-23)18-8-6-17(27)7-9-18/h4-14H,1-3H3,(H,31,35)
InChIKeyAQMHAQZADRRKLA-UHFFFAOYSA-N
MW505.94 g/mol
LogP4.90
Rot. Bonds6

About 2-(4-chlorophenoxy)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-methylpropanamide

2-(4-chlorophenoxy)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-methylpropanamide (PubChem CID 41242194) has the molecular formula C25H21ClFN7O2 and a molecular weight of 505.94 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-methylpropanamide
PubChem CID41242194
Molecular FormulaC25H21ClFN7O2
Molecular Weight505.94 g/mol
Exact Mass505.14
IUPAC Name2-(4-chlorophenoxy)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-methylpropanamide
SMILESCc1cc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(-c2ncnc3c2cnn3-c2ccc(F)cc2)n1
InChIInChI=1S/C25H21ClFN7O2/c1-15-12-21(31-24(35)25(2,3)36-19-10-4-16(26)5-11-19)34(32-15)23-20-13-30-33(22(20)28-14-29-23)18-8-6-17(27)7-9-18/h4-14H,1-3H3,(H,31,35)
InChIKeyAQMHAQZADRRKLA-UHFFFAOYSA-N
XLogP4.90
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.94
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-methylpropanamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-methylpropanamide (CID 41242194) is 2-(4-chlorophenoxy)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-methylpropanamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-methylpropanamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-methylpropanamide is Cc1cc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(-c2ncnc3c2cnn3-c2ccc(F)cc2)n1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-methylpropanamide?
The InChIKey is AQMHAQZADRRKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN7O2/c1-15-12-21(31-24(35)25(2,3)36-19-10-4-16(26)5-11-19)34(32-15)23-20-13-30-33(22(20)28-14-29-23)18-8-6-17(27)7-9-18/h4-14H,1-3H3,(H,31,35).
What are the key properties of 2-(4-chlorophenoxy)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-methylpropanamide?
2-(4-chlorophenoxy)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-methylpropanamide has a molecular weight of 505.94 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-methylpropanamide is sourced from PubChem (CID 41242194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).