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

C29H28ClN9 — CID 146877532

IUPAC7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-(1-ethylpiperidin-4-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
SMILESCCN1CCC(c2ccc(Nc3ncc4cc(-c5cc6nc(C)[nH]c6cc5Cl)c5nncn5c4n3)cc2)CC1
InChIInChI=1S/C29H28ClN9/c1-3-38-10-8-19(9-11-38)18-4-6-21(7-5-18)35-29-31-15-20-12-23(28-37-32-16-39(28)27(20)36-29)22-13-25-26(14-24(22)30)34-17(2)33-25/h4-7,12-16,19H,3,8-11H2,1-2H3,(H,33,34)(H,31,35,36)
InChIKeySQUVKQUNFNCXMK-UHFFFAOYSA-N
MW538.06 g/mol
LogP6.12
Rot. Bonds5

About 7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-(1-ethylpiperidin-4-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-(1-ethylpiperidin-4-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 146877532) has the molecular formula C29H28ClN9 and a molecular weight of 538.06 g/mol. Its IUPAC name is 7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-(1-ethylpiperidin-4-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-(1-ethylpiperidin-4-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 CID146877532
Molecular FormulaC29H28ClN9
Molecular Weight538.06 g/mol
Exact Mass537.22
IUPAC Name7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-(1-ethylpiperidin-4-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
SMILESCCN1CCC(c2ccc(Nc3ncc4cc(-c5cc6nc(C)[nH]c6cc5Cl)c5nncn5c4n3)cc2)CC1
InChIInChI=1S/C29H28ClN9/c1-3-38-10-8-19(9-11-38)18-4-6-21(7-5-18)35-29-31-15-20-12-23(28-37-32-16-39(28)27(20)36-29)22-13-25-26(14-24(22)30)34-17(2)33-25/h4-7,12-16,19H,3,8-11H2,1-2H3,(H,33,34)(H,31,35,36)
InChIKeySQUVKQUNFNCXMK-UHFFFAOYSA-N
XLogP6.12
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.06
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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CID 24180536
7-[2-chloro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
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CID 20889080
3-(2-(2,6-dichlorobenzyl)-1H-benzo[d]imidazol-5-yl)-1-((1r,4r)-4-morpholinocyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 23729342
7-Chloro-4-(6-(4-(piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline
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3-(2-(2-chloro-6-fluorobenzyl)-1H-benzo[d]imidazol-5-yl)-1-((1r,4r)-4-morpholinocyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 44441719
3-chloro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 54766320
4-chloro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 54766322
3,4-dichloro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 54766323
3,5-dichloro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 54766324
2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine
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CID 134372827

Frequently Asked Questions

What is the IUPAC name of 7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-(1-ethylpiperidin-4-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-(1-ethylpiperidin-4-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 146877532) is 7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-(1-ethylpiperidin-4-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-(1-ethylpiperidin-4-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-(1-ethylpiperidin-4-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 CCN1CCC(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-(1-ethylpiperidin-4-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 SQUVKQUNFNCXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN9/c1-3-38-10-8-19(9-11-38)18-4-6-21(7-5-18)35-29-31-15-20-12-23(28-37-32-16-39(28)27(20)36-29)22-13-25-26(14-24(22)30)34-17(2)33-25/h4-7,12-16,19H,3,8-11H2,1-2H3,(H,33,34)(H,31,35,36).
What are the key properties of 7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-(1-ethylpiperidin-4-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-(1-ethylpiperidin-4-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 538.06 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-chloro-2-methyl-1H-benzimidazol-5-yl)-N-[4-(1-ethylpiperidin-4-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 146877532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).