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

C27H27N7O — CID 58515054

IUPAC3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
SMILESCCC(c1cc2ccccc2nc1N1CCCC1)n1nc(-c2cccc(O)c2)c2c(N)ncnc21
InChIInChI=1S/C27H27N7O/c1-2-22(20-15-17-8-3-4-11-21(17)31-26(20)33-12-5-6-13-33)34-27-23(25(28)29-16-30-27)24(32-34)18-9-7-10-19(35)14-18/h3-4,7-11,14-16,22,35H,2,5-6,12-13H2,1H3,(H2,28,29,30)
InChIKeyNVFXBBBNPURMFX-UHFFFAOYSA-N
MW465.56 g/mol
LogP4.93
Rot. Bonds5

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

3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol (PubChem CID 58515054) has the molecular formula C27H27N7O and a molecular weight of 465.56 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]phenol.

Molecular Properties

Compound Name3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
PubChem CID58515054
Molecular FormulaC27H27N7O
Molecular Weight465.56 g/mol
Exact Mass465.23
IUPAC Name3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
SMILESCCC(c1cc2ccccc2nc1N1CCCC1)n1nc(-c2cccc(O)c2)c2c(N)ncnc21
InChIInChI=1S/C27H27N7O/c1-2-22(20-15-17-8-3-4-11-21(17)31-26(20)33-12-5-6-13-33)34-27-23(25(28)29-16-30-27)24(32-34)18-9-7-10-19(35)14-18/h3-4,7-11,14-16,22,35H,2,5-6,12-13H2,1H3,(H2,28,29,30)
InChIKeyNVFXBBBNPURMFX-UHFFFAOYSA-N
XLogP4.93
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.93
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]phenol?
The IUPAC name of 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol (CID 58515054) is 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)propyl]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)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The canonical SMILES for 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol is CCC(c1cc2ccccc2nc1N1CCCC1)n1nc(-c2cccc(O)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]phenol?
The InChIKey is NVFXBBBNPURMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O/c1-2-22(20-15-17-8-3-4-11-21(17)31-26(20)33-12-5-6-13-33)34-27-23(25(28)29-16-30-27)24(32-34)18-9-7-10-19(35)14-18/h3-4,7-11,14-16,22,35H,2,5-6,12-13H2,1H3,(H2,28,29,30).
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]phenol?
3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol has a molecular weight of 465.56 g/mol, XLogP of 4.93, 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]phenol is sourced from PubChem (CID 58515054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).