N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

C20H21FN8O2 — CID 170642518

IUPACN-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(N[C@@H]2CN(C3COC3)C[C@@H]2F)nn2ccc(-c3cnc4nccn4c3)c12
InChIInChI=1S/C20H21FN8O2/c1-30-18-17-14(12-6-23-20-22-3-5-27(20)7-12)2-4-29(17)26-19(25-18)24-16-9-28(8-15(16)21)13-10-31-11-13/h2-7,13,15-16H,8-11H2,1H3,(H,24,26)/t15-,16+/m0/s1
InChIKeyCUIHODGALROWMY-JKSUJKDBSA-N
MW424.44 g/mol
LogP1.28
Rot. Bonds5

About N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170642518) has the molecular formula C20H21FN8O2 and a molecular weight of 424.44 g/mol. Its IUPAC name is N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound NameN-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID170642518
Molecular FormulaC20H21FN8O2
Molecular Weight424.44 g/mol
Exact Mass424.18
IUPAC NameN-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(N[C@@H]2CN(C3COC3)C[C@@H]2F)nn2ccc(-c3cnc4nccn4c3)c12
InChIInChI=1S/C20H21FN8O2/c1-30-18-17-14(12-6-23-20-22-3-5-27(20)7-12)2-4-29(17)26-19(25-18)24-16-9-28(8-15(16)21)13-10-31-11-13/h2-7,13,15-16H,8-11H2,1H3,(H,24,26)/t15-,16+/m0/s1
InChIKeyCUIHODGALROWMY-JKSUJKDBSA-N
XLogP1.28
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170642518) is N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(N[C@@H]2CN(C3COC3)C[C@@H]2F)nn2ccc(-c3cnc4nccn4c3)c12.
What is the InChIKey of N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is CUIHODGALROWMY-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H21FN8O2/c1-30-18-17-14(12-6-23-20-22-3-5-27(20)7-12)2-4-29(17)26-19(25-18)24-16-9-28(8-15(16)21)13-10-31-11-13/h2-7,13,15-16H,8-11H2,1H3,(H,24,26)/t15-,16+/m0/s1.
What are the key properties of N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 424.44 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170642518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).