1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)cinnolin-3-yl]ethanone

C27H25N7O — CID 158755654

IUPAC1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)cinnolin-3-yl]ethanone
SMILESCN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnc6cc[nH]c6c5)ccc4nn3)ccn2)CC1
InChIInChI=1S/C27H25N7O/c1-33-8-10-34(11-9-33)27-15-19(4-6-29-27)26(35)16-22-13-20-12-18(2-3-23(20)32-31-22)21-14-25-24(30-17-21)5-7-28-25/h2-7,12-15,17,28H,8-11,16H2,1H3
InChIKeyIOASHCFYOHJSFD-UHFFFAOYSA-N
MW463.55 g/mol
LogP3.75
Rot. Bonds5

About 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)cinnolin-3-yl]ethanone

1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)cinnolin-3-yl]ethanone (PubChem CID 158755654) has the molecular formula C27H25N7O and a molecular weight of 463.55 g/mol. Its IUPAC name is 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)cinnolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)cinnolin-3-yl]ethanone
PubChem CID158755654
Molecular FormulaC27H25N7O
Molecular Weight463.55 g/mol
Exact Mass463.21
IUPAC Name1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)cinnolin-3-yl]ethanone
SMILESCN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnc6cc[nH]c6c5)ccc4nn3)ccn2)CC1
InChIInChI=1S/C27H25N7O/c1-33-8-10-34(11-9-33)27-15-19(4-6-29-27)26(35)16-22-13-20-12-18(2-3-23(20)32-31-22)21-14-25-24(30-17-21)5-7-28-25/h2-7,12-15,17,28H,8-11,16H2,1H3
InChIKeyIOASHCFYOHJSFD-UHFFFAOYSA-N
XLogP3.75
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)cinnolin-3-yl]ethanone?
The IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)cinnolin-3-yl]ethanone (CID 158755654) is 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)cinnolin-3-yl]ethanone.
What is the SMILES notation for 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)cinnolin-3-yl]ethanone?
The canonical SMILES for 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)cinnolin-3-yl]ethanone is CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnc6cc[nH]c6c5)ccc4nn3)ccn2)CC1.
What is the InChIKey of 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)cinnolin-3-yl]ethanone?
The InChIKey is IOASHCFYOHJSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O/c1-33-8-10-34(11-9-33)27-15-19(4-6-29-27)26(35)16-22-13-20-12-18(2-3-23(20)32-31-22)21-14-25-24(30-17-21)5-7-28-25/h2-7,12-15,17,28H,8-11,16H2,1H3.
What are the key properties of 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)cinnolin-3-yl]ethanone?
1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)cinnolin-3-yl]ethanone has a molecular weight of 463.55 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[3,2-b]pyridin-6-yl)cinnolin-3-yl]ethanone is sourced from PubChem (CID 158755654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).