2-N-[(3R,4S)-1-(3-cyclopropyloxetan-3-yl)-3-fluoropiperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C23H26FN9O — CID 171550794

IUPAC2-N-[(3R,4S)-1-(3-cyclopropyloxetan-3-yl)-3-fluoropiperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESNc1nc(N[C@H]2CCN(C3(C4CC4)COC3)C[C@H]2F)nn2ccc(-c3ccc4nccn4n3)c12
InChIInChI=1S/C23H26FN9O/c24-16-11-31(23(12-34-13-23)14-1-2-14)8-6-18(16)27-22-28-21(25)20-15(5-9-33(20)30-22)17-3-4-19-26-7-10-32(19)29-17/h3-5,7,9-10,14,16,18H,1-2,6,8,11-13H2,(H3,25,27,28,30)/t16-,18+/m1/s1
InChIKeyRRXVMNPVEHOMNG-AEFFLSMTSA-N
MW463.52 g/mol
LogP2.02
Rot. Bonds5

About 2-N-[(3R,4S)-1-(3-cyclopropyloxetan-3-yl)-3-fluoropiperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

2-N-[(3R,4S)-1-(3-cyclopropyloxetan-3-yl)-3-fluoropiperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 171550794) has the molecular formula C23H26FN9O and a molecular weight of 463.52 g/mol. Its IUPAC name is 2-N-[(3R,4S)-1-(3-cyclopropyloxetan-3-yl)-3-fluoropiperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3R,4S)-1-(3-cyclopropyloxetan-3-yl)-3-fluoropiperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID171550794
Molecular FormulaC23H26FN9O
Molecular Weight463.52 g/mol
Exact Mass463.22
IUPAC Name2-N-[(3R,4S)-1-(3-cyclopropyloxetan-3-yl)-3-fluoropiperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESNc1nc(N[C@H]2CCN(C3(C4CC4)COC3)C[C@H]2F)nn2ccc(-c3ccc4nccn4n3)c12
InChIInChI=1S/C23H26FN9O/c24-16-11-31(23(12-34-13-23)14-1-2-14)8-6-18(16)27-22-28-21(25)20-15(5-9-33(20)30-22)17-3-4-19-26-7-10-32(19)29-17/h3-5,7,9-10,14,16,18H,1-2,6,8,11-13H2,(H3,25,27,28,30)/t16-,18+/m1/s1
InChIKeyRRXVMNPVEHOMNG-AEFFLSMTSA-N
XLogP2.02
TPSA110.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-N-[(3R,4S)-1-(3-cyclopropyloxetan-3-yl)-3-fluoropiperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

5-imidazo[1,2-b]pyridazin-6-yl-2-N-(2-oxaspiro[3.5]nonan-7-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551579
2-N-[(3R,4S)-4-fluoro-1-propan-2-ylpyrrolidin-3-yl]-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733956
5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-(3-propan-2-yloxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551694
2-N-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-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 171733777
2-N-(3-ethoxycyclobutyl)-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733972
2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-yl-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 168773818
2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-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 171550795
2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-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 171551219
4-(difluoromethoxy)-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642423
5-[3-(2-fluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178001134
2-N-[(3R,4S)-1-(3,3-difluorocyclobutyl)-3-fluoropiperidin-4-yl]-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551081
1-ethyl-3,3-difluoropiperidine;5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171552277

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3R,4S)-1-(3-cyclopropyloxetan-3-yl)-3-fluoropiperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The IUPAC name of 2-N-[(3R,4S)-1-(3-cyclopropyloxetan-3-yl)-3-fluoropiperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 171550794) is 2-N-[(3R,4S)-1-(3-cyclopropyloxetan-3-yl)-3-fluoropiperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(3R,4S)-1-(3-cyclopropyloxetan-3-yl)-3-fluoropiperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The canonical SMILES for 2-N-[(3R,4S)-1-(3-cyclopropyloxetan-3-yl)-3-fluoropiperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is Nc1nc(N[C@H]2CCN(C3(C4CC4)COC3)C[C@H]2F)nn2ccc(-c3ccc4nccn4n3)c12.
What is the InChIKey of 2-N-[(3R,4S)-1-(3-cyclopropyloxetan-3-yl)-3-fluoropiperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The InChIKey is RRXVMNPVEHOMNG-AEFFLSMTSA-N. The full InChI is InChI=1S/C23H26FN9O/c24-16-11-31(23(12-34-13-23)14-1-2-14)8-6-18(16)27-22-28-21(25)20-15(5-9-33(20)30-22)17-3-4-19-26-7-10-32(19)29-17/h3-5,7,9-10,14,16,18H,1-2,6,8,11-13H2,(H3,25,27,28,30)/t16-,18+/m1/s1.
What are the key properties of 2-N-[(3R,4S)-1-(3-cyclopropyloxetan-3-yl)-3-fluoropiperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
2-N-[(3R,4S)-1-(3-cyclopropyloxetan-3-yl)-3-fluoropiperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 463.52 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3R,4S)-1-(3-cyclopropyloxetan-3-yl)-3-fluoropiperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 171550794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).