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

C24H25N7O2 — CID 118735324

IUPAC1-[4-[3-methoxy-4-[[6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1cc(-c2c[nH]c3cnccc23)ncn1
InChIInChI=1S/C24H25N7O2/c1-16(32)30-7-9-31(10-8-30)17-3-4-20(23(11-17)33-2)29-24-12-21(27-15-28-24)19-13-26-22-14-25-6-5-18(19)22/h3-6,11-15,26H,7-10H2,1-2H3,(H,27,28,29)
InChIKeyOEMURATYWKELKJ-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.44
Rot. Bonds5

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

1-[4-[3-methoxy-4-[[6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 118735324) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 1-[4-[3-methoxy-4-[[6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-methoxy-4-[[6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID118735324
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name1-[4-[3-methoxy-4-[[6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1cc(-c2c[nH]c3cnccc23)ncn1
InChIInChI=1S/C24H25N7O2/c1-16(32)30-7-9-31(10-8-30)17-3-4-20(23(11-17)33-2)29-24-12-21(27-15-28-24)19-13-26-22-14-25-6-5-18(19)22/h3-6,11-15,26H,7-10H2,1-2H3,(H,27,28,29)
InChIKeyOEMURATYWKELKJ-UHFFFAOYSA-N
XLogP3.44
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-methoxy-4-[[6-(1H-pyrrolo[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-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 118735324) is 1-[4-[3-methoxy-4-[[6-(1H-pyrrolo[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-(1H-pyrrolo[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-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone is COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1cc(-c2c[nH]c3cnccc23)ncn1.
What is the InChIKey of 1-[4-[3-methoxy-4-[[6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is OEMURATYWKELKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-16(32)30-7-9-31(10-8-30)17-3-4-20(23(11-17)33-2)29-24-12-21(27-15-28-24)19-13-26-22-14-25-6-5-18(19)22/h3-6,11-15,26H,7-10H2,1-2H3,(H,27,28,29).
What are the key properties of 1-[4-[3-methoxy-4-[[6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[3-methoxy-4-[[6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 443.51 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-methoxy-4-[[6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118735324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).