1-[7-(6-amino-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione

C26H24N6O3 — CID 5280216

IUPAC1-[7-(6-amino-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3cccc(N)n3)nccc12
InChIInChI=1S/C26H24N6O3/c1-16-15-31(25(34)17-6-3-2-4-7-17)12-13-32(16)26(35)24(33)19-14-29-22-18(19)10-11-28-23(22)20-8-5-9-21(27)30-20/h2-11,14,16,29H,12-13,15H2,1H3,(H2,27,30)/t16-/m1/s1
InChIKeyUXUCWJWFUBQZFY-MRXNPFEDSA-N
MW468.52 g/mol
LogP2.76
Rot. Bonds4

About 1-[7-(6-amino-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione

1-[7-(6-amino-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione (PubChem CID 5280216) has the molecular formula C26H24N6O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is 1-[7-(6-amino-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[7-(6-amino-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione
PubChem CID5280216
Molecular FormulaC26H24N6O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Name1-[7-(6-amino-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3cccc(N)n3)nccc12
InChIInChI=1S/C26H24N6O3/c1-16-15-31(25(34)17-6-3-2-4-7-17)12-13-32(16)26(35)24(33)19-14-29-22-18(19)10-11-28-23(22)20-8-5-9-21(27)30-20/h2-11,14,16,29H,12-13,15H2,1H3,(H2,27,30)/t16-/m1/s1
InChIKeyUXUCWJWFUBQZFY-MRXNPFEDSA-N
XLogP2.76
TPSA125.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(6-amino-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[7-(6-amino-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione (CID 5280216) is 1-[7-(6-amino-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[7-(6-amino-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[7-(6-amino-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3cccc(N)n3)nccc12.
What is the InChIKey of 1-[7-(6-amino-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione?
The InChIKey is UXUCWJWFUBQZFY-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H24N6O3/c1-16-15-31(25(34)17-6-3-2-4-7-17)12-13-32(16)26(35)24(33)19-14-29-22-18(19)10-11-28-23(22)20-8-5-9-21(27)30-20/h2-11,14,16,29H,12-13,15H2,1H3,(H2,27,30)/t16-/m1/s1.
What are the key properties of 1-[7-(6-amino-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione?
1-[7-(6-amino-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione has a molecular weight of 468.52 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(6-amino-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 5280216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).