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

C26H26N6O — CID 86293391

IUPAC4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylcyclohex-3-ene-1-carboxamide
SMILESCNC(=O)C1CC=C(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C26H26N6O/c1-27-26(33)19-9-7-18(8-10-19)22-13-21-20(11-12-29-25(21)32-22)23-15-28-16-24(31-23)30-14-17-5-3-2-4-6-17/h2-7,11-13,15-16,19H,8-10,14H2,1H3,(H,27,33)(H,29,32)(H,30,31)
InChIKeyVQVBOLJBPTUUGT-UHFFFAOYSA-N
MW438.54 g/mol
LogP4.56
Rot. Bonds6

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

4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylcyclohex-3-ene-1-carboxamide (PubChem CID 86293391) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is 4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylcyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylcyclohex-3-ene-1-carboxamide
PubChem CID86293391
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC Name4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylcyclohex-3-ene-1-carboxamide
SMILESCNC(=O)C1CC=C(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C26H26N6O/c1-27-26(33)19-9-7-18(8-10-19)22-13-21-20(11-12-29-25(21)32-22)23-15-28-16-24(31-23)30-14-17-5-3-2-4-6-17/h2-7,11-13,15-16,19H,8-10,14H2,1H3,(H,27,33)(H,29,32)(H,30,31)
InChIKeyVQVBOLJBPTUUGT-UHFFFAOYSA-N
XLogP4.56
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.56
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]-N-methylcyclohex-3-ene-1-carboxamide?
The IUPAC name of 4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylcyclohex-3-ene-1-carboxamide (CID 86293391) is 4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylcyclohex-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]-N-methylcyclohex-3-ene-1-carboxamide?
The canonical SMILES for 4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylcyclohex-3-ene-1-carboxamide is CNC(=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]-N-methylcyclohex-3-ene-1-carboxamide?
The InChIKey is VQVBOLJBPTUUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O/c1-27-26(33)19-9-7-18(8-10-19)22-13-21-20(11-12-29-25(21)32-22)23-15-28-16-24(31-23)30-14-17-5-3-2-4-6-17/h2-7,11-13,15-16,19H,8-10,14H2,1H3,(H,27,33)(H,29,32)(H,30,31).
What are the key properties of 4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylcyclohex-3-ene-1-carboxamide?
4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylcyclohex-3-ene-1-carboxamide has a molecular weight of 438.54 g/mol, XLogP of 4.56, 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]-N-methylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 86293391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).