1-[4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone

C25H26N6O2 — CID 90413440

IUPAC1-[4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H26N6O2/c32-16-24(33)31-10-7-18(8-11-31)21-12-20-19(6-9-27-25(20)30-21)22-14-26-15-23(29-22)28-13-17-4-2-1-3-5-17/h1-6,9,12,14-15,18,32H,7-8,10-11,13,16H2,(H,27,30)(H,28,29)
InChIKeyXFBRTKKQQDFLGR-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.33
Rot. Bonds6

About 1-[4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone

1-[4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 90413440) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-[4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone
PubChem CID90413440
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name1-[4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H26N6O2/c32-16-24(33)31-10-7-18(8-11-31)21-12-20-19(6-9-27-25(20)30-21)22-14-26-15-23(29-22)28-13-17-4-2-1-3-5-17/h1-6,9,12,14-15,18,32H,7-8,10-11,13,16H2,(H,27,30)(H,28,29)
InChIKeyXFBRTKKQQDFLGR-UHFFFAOYSA-N
XLogP3.33
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone (CID 90413440) is 1-[4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone is O=C(CO)N1CCC(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1.
What is the InChIKey of 1-[4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is XFBRTKKQQDFLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c32-16-24(33)31-10-7-18(8-11-31)21-12-20-19(6-9-27-25(20)30-21)22-14-26-15-23(29-22)28-13-17-4-2-1-3-5-17/h1-6,9,12,14-15,18,32H,7-8,10-11,13,16H2,(H,27,30)(H,28,29).
What are the key properties of 1-[4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone?
1-[4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 442.52 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 90413440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).