1-[4-[3-methoxy-4-[[6-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone

C25H27N7O2 — CID 118735325

IUPAC1-[4-[3-methoxy-4-[[6-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1cc(-c2cn(C)c3cnccc23)ncn1
InChIInChI=1S/C25H27N7O2/c1-17(33)31-8-10-32(11-9-31)18-4-5-21(24(12-18)34-3)29-25-13-22(27-16-28-25)20-15-30(2)23-14-26-7-6-19(20)23/h4-7,12-16H,8-11H2,1-3H3,(H,27,28,29)
InChIKeyFAJUKMUPSMAZEK-UHFFFAOYSA-N
MW457.54 g/mol
LogP3.45
Rot. Bonds5

About 1-[4-[3-methoxy-4-[[6-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[3-methoxy-4-[[6-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 118735325) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 1-[4-[3-methoxy-4-[[6-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-methoxy-4-[[6-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID118735325
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name1-[4-[3-methoxy-4-[[6-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1cc(-c2cn(C)c3cnccc23)ncn1
InChIInChI=1S/C25H27N7O2/c1-17(33)31-8-10-32(11-9-31)18-4-5-21(24(12-18)34-3)29-25-13-22(27-16-28-25)20-15-30(2)23-14-26-7-6-19(20)23/h4-7,12-16H,8-11H2,1-3H3,(H,27,28,29)
InChIKeyFAJUKMUPSMAZEK-UHFFFAOYSA-N
XLogP3.45
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[3-methoxy-4-[[6-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-methoxy-4-[[6-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-methoxy-4-[[6-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 118735325) is 1-[4-[3-methoxy-4-[[6-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-methoxy-4-[[6-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-methoxy-4-[[6-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone is COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1cc(-c2cn(C)c3cnccc23)ncn1.
What is the InChIKey of 1-[4-[3-methoxy-4-[[6-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is FAJUKMUPSMAZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-17(33)31-8-10-32(11-9-31)18-4-5-21(24(12-18)34-3)29-25-13-22(27-16-28-25)20-15-30(2)23-14-26-7-6-19(20)23/h4-7,12-16H,8-11H2,1-3H3,(H,27,28,29).
What are the key properties of 1-[4-[3-methoxy-4-[[6-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[3-methoxy-4-[[6-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 457.54 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-methoxy-4-[[6-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118735325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).