2-N'-tert-butyl-2-N-methyl-5-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-1,3-dihydroindene-2,2,5-triamine

C30H35N9 — CID 156686998

IUPAC2-N'-tert-butyl-2-N-methyl-5-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-1,3-dihydroindene-2,2,5-triamine
SMILESCNC1(NC(C)(C)C)Cc2ccc(NCc3nc(-c4ccc5ncnn5c4)c(-c4cccc(C)n4)[nH]3)cc2C1
InChIInChI=1S/C30H35N9/c1-19-7-6-8-24(35-19)28-27(21-10-12-26-33-18-34-39(26)17-21)36-25(37-28)16-32-23-11-9-20-14-30(31-5,15-22(20)13-23)38-29(2,3)4/h6-13,17-18,31-32,38H,14-16H2,1-5H3,(H,36,37)
InChIKeyQRICXDVRCMUGDL-UHFFFAOYSA-N
MW521.67 g/mol
LogP4.50
Rot. Bonds7

About 2-N'-tert-butyl-2-N-methyl-5-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-1,3-dihydroindene-2,2,5-triamine

2-N'-tert-butyl-2-N-methyl-5-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-1,3-dihydroindene-2,2,5-triamine (PubChem CID 156686998) has the molecular formula C30H35N9 and a molecular weight of 521.67 g/mol. Its IUPAC name is 2-N'-tert-butyl-2-N-methyl-5-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-1,3-dihydroindene-2,2,5-triamine.

Molecular Properties

Compound Name2-N'-tert-butyl-2-N-methyl-5-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-1,3-dihydroindene-2,2,5-triamine
PubChem CID156686998
Molecular FormulaC30H35N9
Molecular Weight521.67 g/mol
Exact Mass521.30
IUPAC Name2-N'-tert-butyl-2-N-methyl-5-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-1,3-dihydroindene-2,2,5-triamine
SMILESCNC1(NC(C)(C)C)Cc2ccc(NCc3nc(-c4ccc5ncnn5c4)c(-c4cccc(C)n4)[nH]3)cc2C1
InChIInChI=1S/C30H35N9/c1-19-7-6-8-24(35-19)28-27(21-10-12-26-33-18-34-39(26)17-21)36-25(37-28)16-32-23-11-9-20-14-30(31-5,15-22(20)13-23)38-29(2,3)4/h6-13,17-18,31-32,38H,14-16H2,1-5H3,(H,36,37)
InChIKeyQRICXDVRCMUGDL-UHFFFAOYSA-N
XLogP4.50
TPSA107.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.67
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N'-tert-butyl-2-N-methyl-5-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-1,3-dihydroindene-2,2,5-triamine?
The IUPAC name of 2-N'-tert-butyl-2-N-methyl-5-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-1,3-dihydroindene-2,2,5-triamine (CID 156686998) is 2-N'-tert-butyl-2-N-methyl-5-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-1,3-dihydroindene-2,2,5-triamine.
What is the SMILES notation for 2-N'-tert-butyl-2-N-methyl-5-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-1,3-dihydroindene-2,2,5-triamine?
The canonical SMILES for 2-N'-tert-butyl-2-N-methyl-5-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-1,3-dihydroindene-2,2,5-triamine is CNC1(NC(C)(C)C)Cc2ccc(NCc3nc(-c4ccc5ncnn5c4)c(-c4cccc(C)n4)[nH]3)cc2C1.
What is the InChIKey of 2-N'-tert-butyl-2-N-methyl-5-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-1,3-dihydroindene-2,2,5-triamine?
The InChIKey is QRICXDVRCMUGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9/c1-19-7-6-8-24(35-19)28-27(21-10-12-26-33-18-34-39(26)17-21)36-25(37-28)16-32-23-11-9-20-14-30(31-5,15-22(20)13-23)38-29(2,3)4/h6-13,17-18,31-32,38H,14-16H2,1-5H3,(H,36,37).
What are the key properties of 2-N'-tert-butyl-2-N-methyl-5-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-1,3-dihydroindene-2,2,5-triamine?
2-N'-tert-butyl-2-N-methyl-5-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-1,3-dihydroindene-2,2,5-triamine has a molecular weight of 521.67 g/mol, XLogP of 4.50, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N'-tert-butyl-2-N-methyl-5-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-1,3-dihydroindene-2,2,5-triamine is sourced from PubChem (CID 156686998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).