3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol

C26H25N7O — CID 58514998

IUPAC3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
SMILESCC(c1cc2ccccc2nc1N1CCCC1)n1nc(-c2cccc(O)c2)c2c(N)ncnc21
InChIInChI=1S/C26H25N7O/c1-16(20-14-17-7-2-3-10-21(17)30-25(20)32-11-4-5-12-32)33-26-22(24(27)28-15-29-26)23(31-33)18-8-6-9-19(34)13-18/h2-3,6-10,13-16,34H,4-5,11-12H2,1H3,(H2,27,28,29)
InChIKeyNERHWVGYFYMACS-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.54
Rot. Bonds4

About 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol

3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol (PubChem CID 58514998) has the molecular formula C26H25N7O and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol.

Molecular Properties

Compound Name3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
PubChem CID58514998
Molecular FormulaC26H25N7O
Molecular Weight451.53 g/mol
Exact Mass451.21
IUPAC Name3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
SMILESCC(c1cc2ccccc2nc1N1CCCC1)n1nc(-c2cccc(O)c2)c2c(N)ncnc21
InChIInChI=1S/C26H25N7O/c1-16(20-14-17-7-2-3-10-21(17)30-25(20)32-11-4-5-12-32)33-26-22(24(27)28-15-29-26)23(31-33)18-8-6-9-19(34)13-18/h2-3,6-10,13-16,34H,4-5,11-12H2,1H3,(H2,27,28,29)
InChIKeyNERHWVGYFYMACS-UHFFFAOYSA-N
XLogP4.54
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.54
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)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The IUPAC name of 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol (CID 58514998) is 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol.
What is the SMILES notation for 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The canonical SMILES for 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol is CC(c1cc2ccccc2nc1N1CCCC1)n1nc(-c2cccc(O)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The InChIKey is NERHWVGYFYMACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O/c1-16(20-14-17-7-2-3-10-21(17)30-25(20)32-11-4-5-12-32)33-26-22(24(27)28-15-29-26)23(31-33)18-8-6-9-19(34)13-18/h2-3,6-10,13-16,34H,4-5,11-12H2,1H3,(H2,27,28,29).
What are the key properties of 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol has a molecular weight of 451.53 g/mol, XLogP of 4.54, 4 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)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol is sourced from PubChem (CID 58514998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).