5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C22H23FN6 — CID 154956270

IUPAC5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncccc23)nn2ccc(F)c12
InChIInChI=1S/C22H23FN6/c1-12-13-4-6-14(7-5-13)18(12)26-22-19-17(23)8-10-29(19)28-21(27-22)16-11-25-20-15(16)3-2-9-24-20/h2-3,8-14,18H,4-7H2,1H3,(H,24,25)(H,26,27,28)/t12-,13?,14?,18+/m0/s1
InChIKeyPUHKDRCLZSVOAX-SEBUGHOLSA-N
MW390.47 g/mol
LogP4.65
Rot. Bonds3

About 5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 154956270) has the molecular formula C22H23FN6 and a molecular weight of 390.47 g/mol. Its IUPAC name is 5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID154956270
Molecular FormulaC22H23FN6
Molecular Weight390.47 g/mol
Exact Mass390.20
IUPAC Name5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncccc23)nn2ccc(F)c12
InChIInChI=1S/C22H23FN6/c1-12-13-4-6-14(7-5-13)18(12)26-22-19-17(23)8-10-29(19)28-21(27-22)16-11-25-20-15(16)3-2-9-24-20/h2-3,8-14,18H,4-7H2,1H3,(H,24,25)(H,26,27,28)/t12-,13?,14?,18+/m0/s1
InChIKeyPUHKDRCLZSVOAX-SEBUGHOLSA-N
XLogP4.65
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 154956575
3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 175757705
(2S,3S)-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 154956290
[(2S,3S)-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]methanol
CID 145402033
2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylquinazolin-4-amine
CID 158151599
cis-(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 67290942
2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-8-phenoxyquinazolin-4-amine
CID 157123750
2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-8-phenoxyquinazolin-4-amine
CID 157123751
6-(1-benzothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-amine
CID 159308208
6-cyclopropyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)quinazolin-4-amine
CID 159060044
2-(5,7-difluoro-1H-indol-3-yl)-9-methyl-N-(3-methyl-2-bicyclo[2.2.2]octanyl)purin-6-amine
CID 157155817
N-[(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]butanamide
CID 67292841

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 154956270) is 5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncccc23)nn2ccc(F)c12.
What is the InChIKey of 5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is PUHKDRCLZSVOAX-SEBUGHOLSA-N. The full InChI is InChI=1S/C22H23FN6/c1-12-13-4-6-14(7-5-13)18(12)26-22-19-17(23)8-10-29(19)28-21(27-22)16-11-25-20-15(16)3-2-9-24-20/h2-3,8-14,18H,4-7H2,1H3,(H,24,25)(H,26,27,28)/t12-,13?,14?,18+/m0/s1.
What are the key properties of 5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 390.47 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 154956270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).