3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C27H26FN7O — CID 58515008

IUPAC3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCCC(c1cc2ccccc2nc1N1CCCC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C27H26FN7O/c1-2-22(20-13-16-7-3-4-8-21(16)32-26(20)34-9-5-6-10-34)35-27-23(25(29)30-15-31-27)24(33-35)17-11-18(28)14-19(36)12-17/h3-4,7-8,11-15,22,36H,2,5-6,9-10H2,1H3,(H2,29,30,31)
InChIKeyISYZLRBSJOHJJR-UHFFFAOYSA-N
MW483.55 g/mol
LogP5.07
Rot. Bonds5

About 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 58515008) has the molecular formula C27H26FN7O and a molecular weight of 483.55 g/mol. Its IUPAC name is 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID58515008
Molecular FormulaC27H26FN7O
Molecular Weight483.55 g/mol
Exact Mass483.22
IUPAC Name3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCCC(c1cc2ccccc2nc1N1CCCC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C27H26FN7O/c1-2-22(20-13-16-7-3-4-8-21(16)32-26(20)34-9-5-6-10-34)35-27-23(25(29)30-15-31-27)24(33-35)17-11-18(28)14-19(36)12-17/h3-4,7-8,11-15,22,36H,2,5-6,9-10H2,1H3,(H2,29,30,31)
InChIKeyISYZLRBSJOHJJR-UHFFFAOYSA-N
XLogP5.07
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 58515008) is 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is CCC(c1cc2ccccc2nc1N1CCCC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is ISYZLRBSJOHJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O/c1-2-22(20-13-16-7-3-4-8-21(16)32-26(20)34-9-5-6-10-34)35-27-23(25(29)30-15-31-27)24(33-35)17-11-18(28)14-19(36)12-17/h3-4,7-8,11-15,22,36H,2,5-6,9-10H2,1H3,(H2,29,30,31).
What are the key properties of 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 483.55 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 58515008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).