2-(3-ethylquinoxalin-2-yl)-5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

C25H28FN7O — CID 71099810

IUPAC2-(3-ethylquinoxalin-2-yl)-5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCc1nc2ccccc2nc1-c1cc2nc(N3CC[C@@H](F)C3)cc(NC3CCOCC3)n2n1
InChIInChI=1S/C25H28FN7O/c1-2-18-25(29-20-6-4-3-5-19(20)28-18)21-13-23-30-22(32-10-7-16(26)15-32)14-24(33(23)31-21)27-17-8-11-34-12-9-17/h3-6,13-14,16-17,27H,2,7-12,15H2,1H3/t16-/m1/s1
InChIKeyLGBXYPIITNGMMU-MRXNPFEDSA-N
MW461.55 g/mol
LogP4.04
Rot. Bonds5

About 2-(3-ethylquinoxalin-2-yl)-5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

2-(3-ethylquinoxalin-2-yl)-5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 71099810) has the molecular formula C25H28FN7O and a molecular weight of 461.55 g/mol. Its IUPAC name is 2-(3-ethylquinoxalin-2-yl)-5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-(3-ethylquinoxalin-2-yl)-5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID71099810
Molecular FormulaC25H28FN7O
Molecular Weight461.55 g/mol
Exact Mass461.23
IUPAC Name2-(3-ethylquinoxalin-2-yl)-5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCc1nc2ccccc2nc1-c1cc2nc(N3CC[C@@H](F)C3)cc(NC3CCOCC3)n2n1
InChIInChI=1S/C25H28FN7O/c1-2-18-25(29-20-6-4-3-5-19(20)28-18)21-13-23-30-22(32-10-7-16(26)15-32)14-24(33(23)31-21)27-17-8-11-34-12-9-17/h3-6,13-14,16-17,27H,2,7-12,15H2,1H3/t16-/m1/s1
InChIKeyLGBXYPIITNGMMU-MRXNPFEDSA-N
XLogP4.04
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylquinoxalin-2-yl)-5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2-(3-ethylquinoxalin-2-yl)-5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 71099810) is 2-(3-ethylquinoxalin-2-yl)-5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 2-(3-ethylquinoxalin-2-yl)-5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-(3-ethylquinoxalin-2-yl)-5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine is CCc1nc2ccccc2nc1-c1cc2nc(N3CC[C@@H](F)C3)cc(NC3CCOCC3)n2n1.
What is the InChIKey of 2-(3-ethylquinoxalin-2-yl)-5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is LGBXYPIITNGMMU-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H28FN7O/c1-2-18-25(29-20-6-4-3-5-19(20)28-18)21-13-23-30-22(32-10-7-16(26)15-32)14-24(33(23)31-21)27-17-8-11-34-12-9-17/h3-6,13-14,16-17,27H,2,7-12,15H2,1H3/t16-/m1/s1.
What are the key properties of 2-(3-ethylquinoxalin-2-yl)-5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
2-(3-ethylquinoxalin-2-yl)-5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 461.55 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylquinoxalin-2-yl)-5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 71099810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).