4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide

C25H24N6O — CID 86293014

IUPAC4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide
SMILESNC(=O)C1CC=C(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H24N6O/c26-24(32)18-8-6-17(7-9-18)21-12-20-19(10-11-28-25(20)31-21)22-14-27-15-23(30-22)29-13-16-4-2-1-3-5-16/h1-6,10-12,14-15,18H,7-9,13H2,(H2,26,32)(H,28,31)(H,29,30)
InChIKeyHARNAUAUWRBJSD-UHFFFAOYSA-N
MW424.51 g/mol
LogP4.30
Rot. Bonds6

About 4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide

4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide (PubChem CID 86293014) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is 4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide
PubChem CID86293014
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide
SMILESNC(=O)C1CC=C(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H24N6O/c26-24(32)18-8-6-17(7-9-18)21-12-20-19(10-11-28-25(20)31-21)22-14-27-15-23(30-22)29-13-16-4-2-1-3-5-16/h1-6,10-12,14-15,18H,7-9,13H2,(H2,26,32)(H,28,31)(H,29,30)
InChIKeyHARNAUAUWRBJSD-UHFFFAOYSA-N
XLogP4.30
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of 4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide (CID 86293014) is 4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for 4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide is NC(=O)C1CC=C(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1.
What is the InChIKey of 4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide?
The InChIKey is HARNAUAUWRBJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O/c26-24(32)18-8-6-17(7-9-18)21-12-20-19(10-11-28-25(20)31-21)22-14-27-15-23(30-22)29-13-16-4-2-1-3-5-16/h1-6,10-12,14-15,18H,7-9,13H2,(H2,26,32)(H,28,31)(H,29,30).
What are the key properties of 4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide?
4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide has a molecular weight of 424.51 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 86293014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).