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

C25H27FN6O — CID 71099844

IUPAC5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(4-methylquinolin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(-c2cc3nc(N4CC[C@@H](F)C4)cc(NC4CCOCC4)n3n2)nc2ccccc12
InChIInChI=1S/C25H27FN6O/c1-16-12-21(28-20-5-3-2-4-19(16)20)22-13-24-29-23(31-9-6-17(26)15-31)14-25(32(24)30-22)27-18-7-10-33-11-8-18/h2-5,12-14,17-18,27H,6-11,15H2,1H3/t17-/m1/s1
InChIKeyFOAXXMJISPZPTR-QGZVFWFLSA-N
MW446.53 g/mol
LogP4.39
Rot. Bonds4

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

5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(4-methylquinolin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 71099844) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is 5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(4-methylquinolin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(4-methylquinolin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID71099844
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(4-methylquinolin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(-c2cc3nc(N4CC[C@@H](F)C4)cc(NC4CCOCC4)n3n2)nc2ccccc12
InChIInChI=1S/C25H27FN6O/c1-16-12-21(28-20-5-3-2-4-19(16)20)22-13-24-29-23(31-9-6-17(26)15-31)14-25(32(24)30-22)27-18-7-10-33-11-8-18/h2-5,12-14,17-18,27H,6-11,15H2,1H3/t17-/m1/s1
InChIKeyFOAXXMJISPZPTR-QGZVFWFLSA-N
XLogP4.39
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(4-methylquinolin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(4-methylquinolin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 71099844) is 5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(4-methylquinolin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(4-methylquinolin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(4-methylquinolin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine is Cc1cc(-c2cc3nc(N4CC[C@@H](F)C4)cc(NC4CCOCC4)n3n2)nc2ccccc12.
What is the InChIKey of 5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(4-methylquinolin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is FOAXXMJISPZPTR-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-16-12-21(28-20-5-3-2-4-19(16)20)22-13-24-29-23(31-9-6-17(26)15-31)14-25(32(24)30-22)27-18-7-10-33-11-8-18/h2-5,12-14,17-18,27H,6-11,15H2,1H3/t17-/m1/s1.
What are the key properties of 5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(4-methylquinolin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(4-methylquinolin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 446.53 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(4-methylquinolin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 71099844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).