7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine

C28H27ClN10 — CID 142413883

IUPAC7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
SMILESCCN1CCN(c2ccc(Nc3ncc4cc(-c5cc6nc(C)[nH]c6cc5Cl)c5nncn5c4n3)cc2)CC1
InChIInChI=1S/C28H27ClN10/c1-3-37-8-10-38(11-9-37)20-6-4-19(5-7-20)34-28-30-15-18-12-22(27-36-31-16-39(27)26(18)35-28)21-13-24-25(14-23(21)29)33-17(2)32-24/h4-7,12-16H,3,8-11H2,1-2H3,(H,32,33)(H,30,34,35)
InChIKeyYWUBJHQEGSVZBC-UHFFFAOYSA-N
MW539.05 g/mol
LogP5.06
Rot. Bonds5

About 7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine

7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (PubChem CID 142413883) has the molecular formula C28H27ClN10 and a molecular weight of 539.05 g/mol. Its IUPAC name is 7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.

Molecular Properties

Compound Name7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
PubChem CID142413883
Molecular FormulaC28H27ClN10
Molecular Weight539.05 g/mol
Exact Mass538.21
IUPAC Name7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
SMILESCCN1CCN(c2ccc(Nc3ncc4cc(-c5cc6nc(C)[nH]c6cc5Cl)c5nncn5c4n3)cc2)CC1
InChIInChI=1S/C28H27ClN10/c1-3-37-8-10-38(11-9-37)20-6-4-19(5-7-20)34-28-30-15-18-12-22(27-36-31-16-39(27)26(18)35-28)21-13-24-25(14-23(21)29)33-17(2)32-24/h4-7,12-16H,3,8-11H2,1-2H3,(H,32,33)(H,30,34,35)
InChIKeyYWUBJHQEGSVZBC-UHFFFAOYSA-N
XLogP5.06
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.05
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The IUPAC name of 7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (CID 142413883) is 7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.
What is the SMILES notation for 7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The canonical SMILES for 7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is CCN1CCN(c2ccc(Nc3ncc4cc(-c5cc6nc(C)[nH]c6cc5Cl)c5nncn5c4n3)cc2)CC1.
What is the InChIKey of 7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The InChIKey is YWUBJHQEGSVZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN10/c1-3-37-8-10-38(11-9-37)20-6-4-19(5-7-20)34-28-30-15-18-12-22(27-36-31-16-39(27)26(18)35-28)21-13-24-25(14-23(21)29)33-17(2)32-24/h4-7,12-16H,3,8-11H2,1-2H3,(H,32,33)(H,30,34,35).
What are the key properties of 7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine has a molecular weight of 539.05 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is sourced from PubChem (CID 142413883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).