[6,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone

C20H18Cl2N6O — CID 142454069

IUPAC[6,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc3[nH]c(-c4ccnc5[nH]ccc45)nc3c(Cl)c2Cl)CC1
InChIInChI=1S/C20H18Cl2N6O/c1-27-6-8-28(9-7-27)20(29)13-10-14-17(16(22)15(13)21)26-19(25-14)12-3-5-24-18-11(12)2-4-23-18/h2-5,10H,6-9H2,1H3,(H,23,24)(H,25,26)
InChIKeyYPKYMFLDNXCOHU-UHFFFAOYSA-N
MW429.31 g/mol
LogP3.80
Rot. Bonds2

About [6,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone

[6,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 142454069) has the molecular formula C20H18Cl2N6O and a molecular weight of 429.31 g/mol. Its IUPAC name is [6,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID142454069
Molecular FormulaC20H18Cl2N6O
Molecular Weight429.31 g/mol
Exact Mass428.09
IUPAC Name[6,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc3[nH]c(-c4ccnc5[nH]ccc45)nc3c(Cl)c2Cl)CC1
InChIInChI=1S/C20H18Cl2N6O/c1-27-6-8-28(9-7-27)20(29)13-10-14-17(16(22)15(13)21)26-19(25-14)12-3-5-24-18-11(12)2-4-23-18/h2-5,10H,6-9H2,1H3,(H,23,24)(H,25,26)
InChIKeyYPKYMFLDNXCOHU-UHFFFAOYSA-N
XLogP3.80
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [6,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 142454069) is [6,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [6,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [6,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc3[nH]c(-c4ccnc5[nH]ccc45)nc3c(Cl)c2Cl)CC1.
What is the InChIKey of [6,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is YPKYMFLDNXCOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N6O/c1-27-6-8-28(9-7-27)20(29)13-10-14-17(16(22)15(13)21)26-19(25-14)12-3-5-24-18-11(12)2-4-23-18/h2-5,10H,6-9H2,1H3,(H,23,24)(H,25,26).
What are the key properties of [6,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
[6,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 429.31 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-benzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 142454069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).