3-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzamide

C24H25N7O — CID 23646640

IUPAC3-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
SMILESCN1CCN(c2cccc(Nc3ncc4ccn(-c5cccc(C(N)=O)c5)c4n3)c2)CC1
InChIInChI=1S/C24H25N7O/c1-29-10-12-30(13-11-29)20-6-3-5-19(15-20)27-24-26-16-18-8-9-31(23(18)28-24)21-7-2-4-17(14-21)22(25)32/h2-9,14-16H,10-13H2,1H3,(H2,25,32)(H,26,27,28)
InChIKeyOBJOREYUKFGGKX-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.01
Rot. Bonds5

About 3-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzamide

3-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzamide (PubChem CID 23646640) has the molecular formula C24H25N7O and a molecular weight of 427.51 g/mol. Its IUPAC name is 3-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzamide.

Molecular Properties

Compound Name3-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
PubChem CID23646640
Molecular FormulaC24H25N7O
Molecular Weight427.51 g/mol
Exact Mass427.21
IUPAC Name3-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
SMILESCN1CCN(c2cccc(Nc3ncc4ccn(-c5cccc(C(N)=O)c5)c4n3)c2)CC1
InChIInChI=1S/C24H25N7O/c1-29-10-12-30(13-11-29)20-6-3-5-19(15-20)27-24-26-16-18-8-9-31(23(18)28-24)21-7-2-4-17(14-21)22(25)32/h2-9,14-16H,10-13H2,1H3,(H2,25,32)(H,26,27,28)
InChIKeyOBJOREYUKFGGKX-UHFFFAOYSA-N
XLogP3.01
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
The IUPAC name of 3-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzamide (CID 23646640) is 3-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzamide.
What is the SMILES notation for 3-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
The canonical SMILES for 3-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzamide is CN1CCN(c2cccc(Nc3ncc4ccn(-c5cccc(C(N)=O)c5)c4n3)c2)CC1.
What is the InChIKey of 3-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
The InChIKey is OBJOREYUKFGGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O/c1-29-10-12-30(13-11-29)20-6-3-5-19(15-20)27-24-26-16-18-8-9-31(23(18)28-24)21-7-2-4-17(14-21)22(25)32/h2-9,14-16H,10-13H2,1H3,(H2,25,32)(H,26,27,28).
What are the key properties of 3-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
3-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzamide has a molecular weight of 427.51 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]benzamide is sourced from PubChem (CID 23646640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).