7-deuterio-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-imine

C21H22F2N8O2 — CID 170642264

IUPAC7-deuterio-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-imine
SMILES[2H]c1cc(-c2cnc3nccn3c2)c2c(OC)n/c(=N\[C@@H]3CCN(C4COC4)CC3(F)F)[nH]n12
InChIInChI=1S/C21H22F2N8O2/c1-32-18-17-15(13-8-25-20-24-4-7-29(20)9-13)2-6-31(17)28-19(27-18)26-16-3-5-30(12-21(16,22)23)14-10-33-11-14/h2,4,6-9,14,16H,3,5,10-12H2,1H3,(H,26,28)/t16-/m1/s1/i6D
InChIKeyBVZDEQJXGTZIIP-HUCARBKHSA-N
MW457.46 g/mol
LogP1.39
Rot. Bonds4

About 7-deuterio-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-imine

7-deuterio-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-imine (PubChem CID 170642264) has the molecular formula C21H22F2N8O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is 7-deuterio-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-imine.

Molecular Properties

Compound Name7-deuterio-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-imine
PubChem CID170642264
Molecular FormulaC21H22F2N8O2
Molecular Weight457.46 g/mol
Exact Mass457.19
IUPAC Name7-deuterio-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-imine
SMILES[2H]c1cc(-c2cnc3nccn3c2)c2c(OC)n/c(=N\[C@@H]3CCN(C4COC4)CC3(F)F)[nH]n12
InChIInChI=1S/C21H22F2N8O2/c1-32-18-17-15(13-8-25-20-24-4-7-29(20)9-13)2-6-31(17)28-19(27-18)26-16-3-5-30(12-21(16,22)23)14-10-33-11-14/h2,4,6-9,14,16H,3,5,10-12H2,1H3,(H,26,28)/t16-/m1/s1/i6D
InChIKeyBVZDEQJXGTZIIP-HUCARBKHSA-N
XLogP1.39
TPSA97.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-deuterio-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-deuterio-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-imine?
The IUPAC name of 7-deuterio-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-imine (CID 170642264) is 7-deuterio-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-imine.
What is the SMILES notation for 7-deuterio-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-imine?
The canonical SMILES for 7-deuterio-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-imine is [2H]c1cc(-c2cnc3nccn3c2)c2c(OC)n/c(=N\[C@@H]3CCN(C4COC4)CC3(F)F)[nH]n12.
What is the InChIKey of 7-deuterio-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-imine?
The InChIKey is BVZDEQJXGTZIIP-HUCARBKHSA-N. The full InChI is InChI=1S/C21H22F2N8O2/c1-32-18-17-15(13-8-25-20-24-4-7-29(20)9-13)2-6-31(17)28-19(27-18)26-16-3-5-30(12-21(16,22)23)14-10-33-11-14/h2,4,6-9,14,16H,3,5,10-12H2,1H3,(H,26,28)/t16-/m1/s1/i6D.
What are the key properties of 7-deuterio-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-imine?
7-deuterio-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-imine has a molecular weight of 457.46 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-deuterio-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxy-1H-pyrrolo[2,1-f][1,2,4]triazin-2-imine is sourced from PubChem (CID 170642264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).