4-[6-chloro-7-[4-(1-phenylethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline

C26H29ClN6 — CID 46868648

IUPAC4-[6-chloro-7-[4-(1-phenylethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline
SMILESCC(c1ccccc1)N1CCN(c2c(Cl)cnc3nc(-c4ccc(N(C)C)cc4)[nH]c23)CC1
InChIInChI=1S/C26H29ClN6/c1-18(19-7-5-4-6-8-19)32-13-15-33(16-14-32)24-22(27)17-28-26-23(24)29-25(30-26)20-9-11-21(12-10-20)31(2)3/h4-12,17-18H,13-16H2,1-3H3,(H,28,29,30)
InChIKeyBMJCQIUKICOIHH-UHFFFAOYSA-N
MW461.01 g/mol
LogP5.23
Rot. Bonds5

About 4-[6-chloro-7-[4-(1-phenylethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline

4-[6-chloro-7-[4-(1-phenylethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline (PubChem CID 46868648) has the molecular formula C26H29ClN6 and a molecular weight of 461.01 g/mol. Its IUPAC name is 4-[6-chloro-7-[4-(1-phenylethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[6-chloro-7-[4-(1-phenylethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline
PubChem CID46868648
Molecular FormulaC26H29ClN6
Molecular Weight461.01 g/mol
Exact Mass460.21
IUPAC Name4-[6-chloro-7-[4-(1-phenylethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline
SMILESCC(c1ccccc1)N1CCN(c2c(Cl)cnc3nc(-c4ccc(N(C)C)cc4)[nH]c23)CC1
InChIInChI=1S/C26H29ClN6/c1-18(19-7-5-4-6-8-19)32-13-15-33(16-14-32)24-22(27)17-28-26-23(24)29-25(30-26)20-9-11-21(12-10-20)31(2)3/h4-12,17-18H,13-16H2,1-3H3,(H,28,29,30)
InChIKeyBMJCQIUKICOIHH-UHFFFAOYSA-N
XLogP5.23
TPSA51.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.01
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-7-[4-(1-phenylethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[6-chloro-7-[4-(1-phenylethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline (CID 46868648) is 4-[6-chloro-7-[4-(1-phenylethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[6-chloro-7-[4-(1-phenylethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[6-chloro-7-[4-(1-phenylethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline is CC(c1ccccc1)N1CCN(c2c(Cl)cnc3nc(-c4ccc(N(C)C)cc4)[nH]c23)CC1.
What is the InChIKey of 4-[6-chloro-7-[4-(1-phenylethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline?
The InChIKey is BMJCQIUKICOIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6/c1-18(19-7-5-4-6-8-19)32-13-15-33(16-14-32)24-22(27)17-28-26-23(24)29-25(30-26)20-9-11-21(12-10-20)31(2)3/h4-12,17-18H,13-16H2,1-3H3,(H,28,29,30).
What are the key properties of 4-[6-chloro-7-[4-(1-phenylethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline?
4-[6-chloro-7-[4-(1-phenylethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline has a molecular weight of 461.01 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-7-[4-(1-phenylethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 46868648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).