3-cyclopropyl-5-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C25H25FN6O — CID 166529639

IUPAC3-cyclopropyl-5-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESF[C@@H]1CNC[C@H]1Oc1cc(NCc2ccc(-c3ccccn3)cc2)n2ncc(C3CC3)c2n1
InChIInChI=1S/C25H25FN6O/c26-20-14-27-15-22(20)33-24-11-23(32-25(31-24)19(13-30-32)17-8-9-17)29-12-16-4-6-18(7-5-16)21-3-1-2-10-28-21/h1-7,10-11,13,17,20,22,27,29H,8-9,12,14-15H2/t20-,22-/m1/s1
InChIKeyVXPOWGZNPZRARA-IFMALSPDSA-N
MW444.51 g/mol
LogP3.97
Rot. Bonds7

About 3-cyclopropyl-5-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

3-cyclopropyl-5-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 166529639) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-cyclopropyl-5-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-cyclopropyl-5-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID166529639
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name3-cyclopropyl-5-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESF[C@@H]1CNC[C@H]1Oc1cc(NCc2ccc(-c3ccccn3)cc2)n2ncc(C3CC3)c2n1
InChIInChI=1S/C25H25FN6O/c26-20-14-27-15-22(20)33-24-11-23(32-25(31-24)19(13-30-32)17-8-9-17)29-12-16-4-6-18(7-5-16)21-3-1-2-10-28-21/h1-7,10-11,13,17,20,22,27,29H,8-9,12,14-15H2/t20-,22-/m1/s1
InChIKeyVXPOWGZNPZRARA-IFMALSPDSA-N
XLogP3.97
TPSA76.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-cyclopropyl-5-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 166529639) is 3-cyclopropyl-5-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-cyclopropyl-5-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-cyclopropyl-5-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is F[C@@H]1CNC[C@H]1Oc1cc(NCc2ccc(-c3ccccn3)cc2)n2ncc(C3CC3)c2n1.
What is the InChIKey of 3-cyclopropyl-5-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is VXPOWGZNPZRARA-IFMALSPDSA-N. The full InChI is InChI=1S/C25H25FN6O/c26-20-14-27-15-22(20)33-24-11-23(32-25(31-24)19(13-30-32)17-8-9-17)29-12-16-4-6-18(7-5-16)21-3-1-2-10-28-21/h1-7,10-11,13,17,20,22,27,29H,8-9,12,14-15H2/t20-,22-/m1/s1.
What are the key properties of 3-cyclopropyl-5-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-cyclopropyl-5-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 444.51 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 166529639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).