2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-ol

C19H20BrFN4O — CID 167855442

IUPAC2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-ol
SMILESOC1CCCC1(CNc1ccn2ncc(Br)c2n1)Cc1ccc(F)cc1
InChIInChI=1S/C19H20BrFN4O/c20-15-11-23-25-9-7-17(24-18(15)25)22-12-19(8-1-2-16(19)26)10-13-3-5-14(21)6-4-13/h3-7,9,11,16,26H,1-2,8,10,12H2,(H,22,24)
InChIKeyRYNUWMABAXGZLR-UHFFFAOYSA-N
MW419.30 g/mol
LogP3.82
Rot. Bonds5

About 2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-ol

2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-ol (PubChem CID 167855442) has the molecular formula C19H20BrFN4O and a molecular weight of 419.30 g/mol. Its IUPAC name is 2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-ol
PubChem CID167855442
Molecular FormulaC19H20BrFN4O
Molecular Weight419.30 g/mol
Exact Mass418.08
IUPAC Name2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-ol
SMILESOC1CCCC1(CNc1ccn2ncc(Br)c2n1)Cc1ccc(F)cc1
InChIInChI=1S/C19H20BrFN4O/c20-15-11-23-25-9-7-17(24-18(15)25)22-12-19(8-1-2-16(19)26)10-13-3-5-14(21)6-4-13/h3-7,9,11,16,26H,1-2,8,10,12H2,(H,22,24)
InChIKeyRYNUWMABAXGZLR-UHFFFAOYSA-N
XLogP3.82
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-ol?
The IUPAC name of 2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-ol (CID 167855442) is 2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-ol.
What is the SMILES notation for 2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-ol?
The canonical SMILES for 2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-ol is OC1CCCC1(CNc1ccn2ncc(Br)c2n1)Cc1ccc(F)cc1.
What is the InChIKey of 2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-ol?
The InChIKey is RYNUWMABAXGZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN4O/c20-15-11-23-25-9-7-17(24-18(15)25)22-12-19(8-1-2-16(19)26)10-13-3-5-14(21)6-4-13/h3-7,9,11,16,26H,1-2,8,10,12H2,(H,22,24).
What are the key properties of 2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-ol?
2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-ol has a molecular weight of 419.30 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-ol is sourced from PubChem (CID 167855442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).