2-N-(1-adamantyl)-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C26H30F2N8 — CID 171551428

IUPAC2-N-(1-adamantyl)-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCNc1nc(NC23CC4CC(CC(C4)C2)C3)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4n3)c12
InChIInChI=1S/C26H30F2N8/c1-14-30-20-4-3-19(31-24(20)35(14)13-21(27)28)18-5-6-36-22(18)23(29-2)32-25(34-36)33-26-10-15-7-16(11-26)9-17(8-15)12-26/h3-6,15-17,21H,7-13H2,1-2H3,(H2,29,32,33,34)
InChIKeyCOSKDAFSMVKVDB-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.14
Rot. Bonds6

About 2-N-(1-adamantyl)-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

2-N-(1-adamantyl)-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 171551428) has the molecular formula C26H30F2N8 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-N-(1-adamantyl)-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-adamantyl)-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID171551428
Molecular FormulaC26H30F2N8
Molecular Weight492.58 g/mol
Exact Mass492.26
IUPAC Name2-N-(1-adamantyl)-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCNc1nc(NC23CC4CC(CC(C4)C2)C3)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4n3)c12
InChIInChI=1S/C26H30F2N8/c1-14-30-20-4-3-19(31-24(20)35(14)13-21(27)28)18-5-6-36-22(18)23(29-2)32-25(34-36)33-26-10-15-7-16(11-26)9-17(8-15)12-26/h3-6,15-17,21H,7-13H2,1-2H3,(H2,29,32,33,34)
InChIKeyCOSKDAFSMVKVDB-UHFFFAOYSA-N
XLogP5.14
TPSA84.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N-(1-adamantyl)-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-adamantyl)-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The IUPAC name of 2-N-(1-adamantyl)-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 171551428) is 2-N-(1-adamantyl)-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.
What is the SMILES notation for 2-N-(1-adamantyl)-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The canonical SMILES for 2-N-(1-adamantyl)-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is CNc1nc(NC23CC4CC(CC(C4)C2)C3)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4n3)c12.
What is the InChIKey of 2-N-(1-adamantyl)-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The InChIKey is COSKDAFSMVKVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N8/c1-14-30-20-4-3-19(31-24(20)35(14)13-21(27)28)18-5-6-36-22(18)23(29-2)32-25(34-36)33-26-10-15-7-16(11-26)9-17(8-15)12-26/h3-6,15-17,21H,7-13H2,1-2H3,(H2,29,32,33,34).
What are the key properties of 2-N-(1-adamantyl)-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
2-N-(1-adamantyl)-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 492.58 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-adamantyl)-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 171551428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).