3-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C27H26FN7O — CID 58515101

IUPAC3-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESNc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1CCN1CCCC1
InChIInChI=1S/C27H26FN7O/c28-20-12-18(13-21(36)14-20)25-24-26(29)30-16-31-27(24)35(33-25)15-19-11-17-5-1-2-6-22(17)32-23(19)7-10-34-8-3-4-9-34/h1-2,5-6,11-14,16,36H,3-4,7-10,15H2,(H2,29,30,31)
InChIKeyDLMPQMLQRBFBDX-UHFFFAOYSA-N
MW483.55 g/mol
LogP4.16
Rot. Bonds6

About 3-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 58515101) has the molecular formula C27H26FN7O and a molecular weight of 483.55 g/mol. Its IUPAC name is 3-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID58515101
Molecular FormulaC27H26FN7O
Molecular Weight483.55 g/mol
Exact Mass483.22
IUPAC Name3-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESNc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1CCN1CCCC1
InChIInChI=1S/C27H26FN7O/c28-20-12-18(13-21(36)14-20)25-24-26(29)30-16-31-27(24)35(33-25)15-19-11-17-5-1-2-6-22(17)32-23(19)7-10-34-8-3-4-9-34/h1-2,5-6,11-14,16,36H,3-4,7-10,15H2,(H2,29,30,31)
InChIKeyDLMPQMLQRBFBDX-UHFFFAOYSA-N
XLogP4.16
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.16
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-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 58515101) is 3-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1CCN1CCCC1.
What is the InChIKey of 3-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is DLMPQMLQRBFBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O/c28-20-12-18(13-21(36)14-20)25-24-26(29)30-16-31-27(24)35(33-25)15-19-11-17-5-1-2-6-22(17)32-23(19)7-10-34-8-3-4-9-34/h1-2,5-6,11-14,16,36H,3-4,7-10,15H2,(H2,29,30,31).
What are the key properties of 3-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 483.55 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 58515101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).