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

C25H27FN6O — CID 71099846

IUPAC5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinolin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc2ccccc2nc1-c1cc2nc(N3CC[C@@H](F)C3)cc(NC3CCOCC3)n2n1
InChIInChI=1S/C25H27FN6O/c1-16-12-17-4-2-3-5-20(17)28-25(16)21-13-23-29-22(31-9-6-18(26)15-31)14-24(32(23)30-21)27-19-7-10-33-11-8-19/h2-5,12-14,18-19,27H,6-11,15H2,1H3/t18-/m1/s1
InChIKeyJRQFWJSLKSMWOY-GOSISDBHSA-N
MW446.53 g/mol
LogP4.39
Rot. Bonds4

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

5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinolin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 71099846) 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-(3-methylquinolin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinolin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID71099846
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinolin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc2ccccc2nc1-c1cc2nc(N3CC[C@@H](F)C3)cc(NC3CCOCC3)n2n1
InChIInChI=1S/C25H27FN6O/c1-16-12-17-4-2-3-5-20(17)28-25(16)21-13-23-29-22(31-9-6-18(26)15-31)14-24(32(23)30-21)27-19-7-10-33-11-8-19/h2-5,12-14,18-19,27H,6-11,15H2,1H3/t18-/m1/s1
InChIKeyJRQFWJSLKSMWOY-GOSISDBHSA-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-(3-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-(3-methylquinolin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 71099846) is 5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3-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-(3-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-(3-methylquinolin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine is Cc1cc2ccccc2nc1-c1cc2nc(N3CC[C@@H](F)C3)cc(NC3CCOCC3)n2n1.
What is the InChIKey of 5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinolin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is JRQFWJSLKSMWOY-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-16-12-17-4-2-3-5-20(17)28-25(16)21-13-23-29-22(31-9-6-18(26)15-31)14-24(32(23)30-21)27-19-7-10-33-11-8-19/h2-5,12-14,18-19,27H,6-11,15H2,1H3/t18-/m1/s1.
What are the key properties of 5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinolin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3-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-(3-methylquinolin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 71099846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).