5-[2-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C25H27N5O3 — CID 118537479

IUPAC5-[2-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCN1CCN(C(=O)c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H27N5O3/c1-29-8-10-30(11-9-29)25(31)22-15-21-20(4-7-27-24(21)28-22)17-2-3-23(18(14-17)16-26)33-19-5-12-32-13-6-19/h2-4,7,14-15,19H,5-6,8-13H2,1H3,(H,27,28)
InChIKeyCPOMPMCLFHSOKH-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.05
Rot. Bonds4

About 5-[2-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537479) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 5-[2-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537479
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name5-[2-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCN1CCN(C(=O)c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H27N5O3/c1-29-8-10-30(11-9-29)25(31)22-15-21-20(4-7-27-24(21)28-22)17-2-3-23(18(14-17)16-26)33-19-5-12-32-13-6-19/h2-4,7,14-15,19H,5-6,8-13H2,1H3,(H,27,28)
InChIKeyCPOMPMCLFHSOKH-UHFFFAOYSA-N
XLogP3.05
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537479) is 5-[2-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CN1CCN(C(=O)c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)CC1.
What is the InChIKey of 5-[2-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is CPOMPMCLFHSOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-29-8-10-30(11-9-29)25(31)22-15-21-20(4-7-27-24(21)28-22)17-2-3-23(18(14-17)16-26)33-19-5-12-32-13-6-19/h2-4,7,14-15,19H,5-6,8-13H2,1H3,(H,27,28).
What are the key properties of 5-[2-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 445.52 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).