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4-N-methyl-2-N-(3-methyl-3-azabicyclo[3.2.1]octan-8-yl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C25H33N9 — CID 171733651

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-N-methyl-2-N-(3-methyl-3-azabicyclo[3.2.1]octan-8-yl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCNc1nc(NC2C3CCC2CN(C)C3)nn2ccc(-c3ccc4nc(C)n(C(C)C)c4n3)c12
InChIInChI=1S/C25H33N9/c1-14(2)34-15(3)27-20-9-8-19(28-24(20)34)18-10-11-33-22(18)23(26-4)30-25(31-33)29-21-16-6-7-17(21)13-32(5)12-16/h8-11,14,16-17,21H,6-7,12-13H2,1-5H3,(H2,26,29,30,31)
InChIKeyQBWTVCRDYCNDHD-UHFFFAOYSA-N
MW459.60 g/mol
LogP3.82
Rot. Bonds5

About 4-N-methyl-2-N-(3-methyl-3-azabicyclo[3.2.1]octan-8-yl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

4-N-methyl-2-N-(3-methyl-3-azabicyclo[3.2.1]octan-8-yl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 171733651) has the molecular formula C25H33N9 and a molecular weight of 459.60 g/mol. Its IUPAC name is 4-N-methyl-2-N-(3-methyl-3-azabicyclo[3.2.1]octan-8-yl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-2-N-(3-methyl-3-azabicyclo[3.2.1]octan-8-yl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID171733651
Molecular FormulaC25H33N9
Molecular Weight459.60 g/mol
Exact Mass459.29
IUPAC Name4-N-methyl-2-N-(3-methyl-3-azabicyclo[3.2.1]octan-8-yl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCNc1nc(NC2C3CCC2CN(C)C3)nn2ccc(-c3ccc4nc(C)n(C(C)C)c4n3)c12
InChIInChI=1S/C25H33N9/c1-14(2)34-15(3)27-20-9-8-19(28-24(20)34)18-10-11-33-22(18)23(26-4)30-25(31-33)29-21-16-6-7-17(21)13-32(5)12-16/h8-11,14,16-17,21H,6-7,12-13H2,1-5H3,(H2,26,29,30,31)
InChIKeyQBWTVCRDYCNDHD-UHFFFAOYSA-N
XLogP3.82
TPSA88.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-N-methyl-2-N-(3-methyl-3-azabicyclo[3.2.1]octan-8-yl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-2-N-(3-methyl-3-azabicyclo[3.2.1]octan-8-yl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The IUPAC name of 4-N-methyl-2-N-(3-methyl-3-azabicyclo[3.2.1]octan-8-yl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 171733651) is 4-N-methyl-2-N-(3-methyl-3-azabicyclo[3.2.1]octan-8-yl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-2-N-(3-methyl-3-azabicyclo[3.2.1]octan-8-yl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The canonical SMILES for 4-N-methyl-2-N-(3-methyl-3-azabicyclo[3.2.1]octan-8-yl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is CNc1nc(NC2C3CCC2CN(C)C3)nn2ccc(-c3ccc4nc(C)n(C(C)C)c4n3)c12.
What is the InChIKey of 4-N-methyl-2-N-(3-methyl-3-azabicyclo[3.2.1]octan-8-yl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The InChIKey is QBWTVCRDYCNDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N9/c1-14(2)34-15(3)27-20-9-8-19(28-24(20)34)18-10-11-33-22(18)23(26-4)30-25(31-33)29-21-16-6-7-17(21)13-32(5)12-16/h8-11,14,16-17,21H,6-7,12-13H2,1-5H3,(H2,26,29,30,31).
What are the key properties of 4-N-methyl-2-N-(3-methyl-3-azabicyclo[3.2.1]octan-8-yl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
4-N-methyl-2-N-(3-methyl-3-azabicyclo[3.2.1]octan-8-yl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 459.60 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-2-N-(3-methyl-3-azabicyclo[3.2.1]octan-8-yl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 171733651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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