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

C19H22FN9 — CID 171733956

IUPAC2-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
SMILESCC(C)N1C[C@H](F)[C@H](Nc2nc(N)c3c(-c4ccc5nccn5n4)ccn3n2)C1
InChIInChI=1S/C19H22FN9/c1-11(2)27-9-13(20)15(10-27)23-19-24-18(21)17-12(5-7-29(17)26-19)14-3-4-16-22-6-8-28(16)25-14/h3-8,11,13,15H,9-10H2,1-2H3,(H3,21,23,24,26)/t13-,15+/m0/s1
InChIKeySQDJHEYOQFQMBH-DZGCQCFKSA-N
MW395.45 g/mol
LogP1.86
Rot. Bonds4

About 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

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 (PubChem CID 171733956) has the molecular formula C19H22FN9 and a molecular weight of 395.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID171733956
Molecular FormulaC19H22FN9
Molecular Weight395.45 g/mol
Exact Mass395.20
IUPAC Name2-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
SMILESCC(C)N1C[C@H](F)[C@H](Nc2nc(N)c3c(-c4ccc5nccn5n4)ccn3n2)C1
InChIInChI=1S/C19H22FN9/c1-11(2)27-9-13(20)15(10-27)23-19-24-18(21)17-12(5-7-29(17)26-19)14-3-4-16-22-6-8-28(16)25-14/h3-8,11,13,15H,9-10H2,1-2H3,(H3,21,23,24,26)/t13-,15+/m0/s1
InChIKeySQDJHEYOQFQMBH-DZGCQCFKSA-N
XLogP1.86
TPSA101.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
2-N-(3-ethoxycyclobutyl)-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733972
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)-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
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
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
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551948
1-[(3R,4S)-3-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-fluoropyrrolidin-1-yl]ethanone
CID 171733648
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
2-N-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178000689
1-(3,3-difluoropiperidin-1-yl)-2-hydroxyethanone;5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178000791
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1C[C@H](F)[C@H](Nc2nc(N)c3c(-c4ccc5nccn5n4)ccn3n2)C1.
What is the InChIKey of 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?
The InChIKey is SQDJHEYOQFQMBH-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H22FN9/c1-11(2)27-9-13(20)15(10-27)23-19-24-18(21)17-12(5-7-29(17)26-19)14-3-4-16-22-6-8-28(16)25-14/h3-8,11,13,15H,9-10H2,1-2H3,(H3,21,23,24,26)/t13-,15+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 395.45 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171733956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).