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

C24H22N8O — CID 58514995

IUPAC3-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
SMILESNc1ncnc2c1c(-c1cccc(O)c1)nn2Cc1nc2ccccc2nc1N1CCCC1
InChIInChI=1S/C24H22N8O/c25-22-20-21(15-6-5-7-16(33)12-15)30-32(24(20)27-14-26-22)13-19-23(31-10-3-4-11-31)29-18-9-2-1-8-17(18)28-19/h1-2,5-9,12,14,33H,3-4,10-11,13H2,(H2,25,26,27)
InChIKeyNDOXAOAZWJIEOF-UHFFFAOYSA-N
MW438.50 g/mol
LogP3.37
Rot. Bonds4

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

3-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol (PubChem CID 58514995) has the molecular formula C24H22N8O and a molecular weight of 438.50 g/mol. Its IUPAC name is 3-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol.

Molecular Properties

Compound Name3-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
PubChem CID58514995
Molecular FormulaC24H22N8O
Molecular Weight438.50 g/mol
Exact Mass438.19
IUPAC Name3-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
SMILESNc1ncnc2c1c(-c1cccc(O)c1)nn2Cc1nc2ccccc2nc1N1CCCC1
InChIInChI=1S/C24H22N8O/c25-22-20-21(15-6-5-7-16(33)12-15)30-32(24(20)27-14-26-22)13-19-23(31-10-3-4-11-31)29-18-9-2-1-8-17(18)28-19/h1-2,5-9,12,14,33H,3-4,10-11,13H2,(H2,25,26,27)
InChIKeyNDOXAOAZWJIEOF-UHFFFAOYSA-N
XLogP3.37
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The IUPAC name of 3-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol (CID 58514995) is 3-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol.
What is the SMILES notation for 3-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The canonical SMILES for 3-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol is Nc1ncnc2c1c(-c1cccc(O)c1)nn2Cc1nc2ccccc2nc1N1CCCC1.
What is the InChIKey of 3-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The InChIKey is NDOXAOAZWJIEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O/c25-22-20-21(15-6-5-7-16(33)12-15)30-32(24(20)27-14-26-22)13-19-23(31-10-3-4-11-31)29-18-9-2-1-8-17(18)28-19/h1-2,5-9,12,14,33H,3-4,10-11,13H2,(H2,25,26,27).
What are the key properties of 3-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
3-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol has a molecular weight of 438.50 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol is sourced from PubChem (CID 58514995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).