N-[4-[4-chloro-7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide

C25H24ClFN6O — CID 138555572

IUPACN-[4-[4-chloro-7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)Nc2ccc(-c3cn(-c4cccc(F)c4)c4ncnc(Cl)c34)cc2)CC1
InChIInChI=1S/C25H24ClFN6O/c1-31-9-11-32(12-10-31)15-22(34)30-19-7-5-17(6-8-19)21-14-33(20-4-2-3-18(27)13-20)25-23(21)24(26)28-16-29-25/h2-8,13-14,16H,9-12,15H2,1H3,(H,30,34)
InChIKeyUNJNZTCZOABUTL-UHFFFAOYSA-N
MW478.96 g/mol
LogP4.07
Rot. Bonds5

About N-[4-[4-chloro-7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide

N-[4-[4-chloro-7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 138555572) has the molecular formula C25H24ClFN6O and a molecular weight of 478.96 g/mol. Its IUPAC name is N-[4-[4-chloro-7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[4-chloro-7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID138555572
Molecular FormulaC25H24ClFN6O
Molecular Weight478.96 g/mol
Exact Mass478.17
IUPAC NameN-[4-[4-chloro-7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)Nc2ccc(-c3cn(-c4cccc(F)c4)c4ncnc(Cl)c34)cc2)CC1
InChIInChI=1S/C25H24ClFN6O/c1-31-9-11-32(12-10-31)15-22(34)30-19-7-5-17(6-8-19)21-14-33(20-4-2-3-18(27)13-20)25-23(21)24(26)28-16-29-25/h2-8,13-14,16H,9-12,15H2,1H3,(H,30,34)
InChIKeyUNJNZTCZOABUTL-UHFFFAOYSA-N
XLogP4.07
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-chloro-7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[4-[4-chloro-7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide (CID 138555572) is N-[4-[4-chloro-7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[4-[4-chloro-7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[4-[4-chloro-7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide is CN1CCN(CC(=O)Nc2ccc(-c3cn(-c4cccc(F)c4)c4ncnc(Cl)c34)cc2)CC1.
What is the InChIKey of N-[4-[4-chloro-7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is UNJNZTCZOABUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O/c1-31-9-11-32(12-10-31)15-22(34)30-19-7-5-17(6-8-19)21-14-33(20-4-2-3-18(27)13-20)25-23(21)24(26)28-16-29-25/h2-8,13-14,16H,9-12,15H2,1H3,(H,30,34).
What are the key properties of N-[4-[4-chloro-7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
N-[4-[4-chloro-7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 478.96 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-chloro-7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 138555572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).