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

C18H19FN8O — CID 170642776

IUPACN-[(3R,4S)-4-fluoro-1-methylpyrrolidin-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(C)C[C@@H]2F)nn2ccc(-c3cnc4nccn4c3)c12
InChIInChI=1S/C18H19FN8O/c1-25-9-13(19)14(10-25)22-17-23-16(28-2)15-12(3-5-27(15)24-17)11-7-21-18-20-4-6-26(18)8-11/h3-8,13-14H,9-10H2,1-2H3,(H,22,24)/t13-,14+/m0/s1
InChIKeyCWVDHENCCZXDLK-UONOGXRCSA-N
MW382.40 g/mol
LogP1.51
Rot. Bonds4

About N-[(3R,4S)-4-fluoro-1-methylpyrrolidin-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-methylpyrrolidin-3-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170642776) has the molecular formula C18H19FN8O and a molecular weight of 382.40 g/mol. Its IUPAC name is N-[(3R,4S)-4-fluoro-1-methylpyrrolidin-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-methylpyrrolidin-3-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID170642776
Molecular FormulaC18H19FN8O
Molecular Weight382.40 g/mol
Exact Mass382.17
IUPAC NameN-[(3R,4S)-4-fluoro-1-methylpyrrolidin-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(C)C[C@@H]2F)nn2ccc(-c3cnc4nccn4c3)c12
InChIInChI=1S/C18H19FN8O/c1-25-9-13(19)14(10-25)22-17-23-16(28-2)15-12(3-5-27(15)24-17)11-7-21-18-20-4-6-26(18)8-11/h3-8,13-14H,9-10H2,1-2H3,(H,22,24)/t13-,14+/m0/s1
InChIKeyCWVDHENCCZXDLK-UONOGXRCSA-N
XLogP1.51
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(3R,4S)-4-fluoro-1-methylpyrrolidin-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-methylpyrrolidin-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-methylpyrrolidin-3-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170642776) is N-[(3R,4S)-4-fluoro-1-methylpyrrolidin-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-methylpyrrolidin-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-methylpyrrolidin-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(C)C[C@@H]2F)nn2ccc(-c3cnc4nccn4c3)c12.
What is the InChIKey of N-[(3R,4S)-4-fluoro-1-methylpyrrolidin-3-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is CWVDHENCCZXDLK-UONOGXRCSA-N. The full InChI is InChI=1S/C18H19FN8O/c1-25-9-13(19)14(10-25)22-17-23-16(28-2)15-12(3-5-27(15)24-17)11-7-21-18-20-4-6-26(18)8-11/h3-8,13-14H,9-10H2,1-2H3,(H,22,24)/t13-,14+/m0/s1.
What are the key properties of N-[(3R,4S)-4-fluoro-1-methylpyrrolidin-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-methylpyrrolidin-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 382.40 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-fluoro-1-methylpyrrolidin-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 170642776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).