10-(5-bromo-2-pyridinyl)-11,12-dimethyl-4-(3-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C21H17BrN6 — CID 20898387

IUPAC10-(5-bromo-2-pyridinyl)-11,12-dimethyl-4-(3-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1cccc(-c2nc3c4c(C)c(C)n(-c5ccc(Br)cn5)c4ncn3n2)c1
InChIInChI=1S/C21H17BrN6/c1-12-5-4-6-15(9-12)19-25-21-18-13(2)14(3)28(17-8-7-16(22)10-23-17)20(18)24-11-27(21)26-19/h4-11H,1-3H3
InChIKeyCXKBBGJYHVNGQH-UHFFFAOYSA-N
MW433.31 g/mol
LogP4.82
Rot. Bonds2

About 10-(5-bromo-2-pyridinyl)-11,12-dimethyl-4-(3-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

10-(5-bromo-2-pyridinyl)-11,12-dimethyl-4-(3-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 20898387) has the molecular formula C21H17BrN6 and a molecular weight of 433.31 g/mol. Its IUPAC name is 10-(5-bromo-2-pyridinyl)-11,12-dimethyl-4-(3-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name10-(5-bromo-2-pyridinyl)-11,12-dimethyl-4-(3-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID20898387
Molecular FormulaC21H17BrN6
Molecular Weight433.31 g/mol
Exact Mass432.07
IUPAC Name10-(5-bromo-2-pyridinyl)-11,12-dimethyl-4-(3-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1cccc(-c2nc3c4c(C)c(C)n(-c5ccc(Br)cn5)c4ncn3n2)c1
InChIInChI=1S/C21H17BrN6/c1-12-5-4-6-15(9-12)19-25-21-18-13(2)14(3)28(17-8-7-16(22)10-23-17)20(18)24-11-27(21)26-19/h4-11H,1-3H3
InChIKeyCXKBBGJYHVNGQH-UHFFFAOYSA-N
XLogP4.82
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-(5-bromo-2-pyridinyl)-11,12-dimethyl-4-(3-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(5-bromo-2-pyridinyl)-11,12-dimethyl-4-(3-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 10-(5-bromo-2-pyridinyl)-11,12-dimethyl-4-(3-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 20898387) is 10-(5-bromo-2-pyridinyl)-11,12-dimethyl-4-(3-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 10-(5-bromo-2-pyridinyl)-11,12-dimethyl-4-(3-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 10-(5-bromo-2-pyridinyl)-11,12-dimethyl-4-(3-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1cccc(-c2nc3c4c(C)c(C)n(-c5ccc(Br)cn5)c4ncn3n2)c1.
What is the InChIKey of 10-(5-bromo-2-pyridinyl)-11,12-dimethyl-4-(3-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is CXKBBGJYHVNGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN6/c1-12-5-4-6-15(9-12)19-25-21-18-13(2)14(3)28(17-8-7-16(22)10-23-17)20(18)24-11-27(21)26-19/h4-11H,1-3H3.
What are the key properties of 10-(5-bromo-2-pyridinyl)-11,12-dimethyl-4-(3-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
10-(5-bromo-2-pyridinyl)-11,12-dimethyl-4-(3-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 433.31 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(5-bromo-2-pyridinyl)-11,12-dimethyl-4-(3-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 20898387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).