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

C25H23N7O — CID 58515031

IUPAC3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
SMILESNc1ncnc2c1c(-c1cccc(O)c1)nn2Cc1cc2ccccc2nc1N1CCCC1
InChIInChI=1S/C25H23N7O/c26-23-21-22(17-7-5-8-19(33)13-17)30-32(25(21)28-15-27-23)14-18-12-16-6-1-2-9-20(16)29-24(18)31-10-3-4-11-31/h1-2,5-9,12-13,15,33H,3-4,10-11,14H2,(H2,26,27,28)
InChIKeySXGHDHJFBKAIFQ-UHFFFAOYSA-N
MW437.51 g/mol
LogP3.98
Rot. Bonds4

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

3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol (PubChem CID 58515031) has the molecular formula C25H23N7O and a molecular weight of 437.51 g/mol. Its IUPAC name is 3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol.

Molecular Properties

Compound Name3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
PubChem CID58515031
Molecular FormulaC25H23N7O
Molecular Weight437.51 g/mol
Exact Mass437.20
IUPAC Name3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
SMILESNc1ncnc2c1c(-c1cccc(O)c1)nn2Cc1cc2ccccc2nc1N1CCCC1
InChIInChI=1S/C25H23N7O/c26-23-21-22(17-7-5-8-19(33)13-17)30-32(25(21)28-15-27-23)14-18-12-16-6-1-2-9-20(16)29-24(18)31-10-3-4-11-31/h1-2,5-9,12-13,15,33H,3-4,10-11,14H2,(H2,26,27,28)
InChIKeySXGHDHJFBKAIFQ-UHFFFAOYSA-N
XLogP3.98
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 53.98
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-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The IUPAC name of 3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol (CID 58515031) is 3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol.
What is the SMILES notation for 3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The canonical SMILES for 3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol is Nc1ncnc2c1c(-c1cccc(O)c1)nn2Cc1cc2ccccc2nc1N1CCCC1.
What is the InChIKey of 3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The InChIKey is SXGHDHJFBKAIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O/c26-23-21-22(17-7-5-8-19(33)13-17)30-32(25(21)28-15-27-23)14-18-12-16-6-1-2-9-20(16)29-24(18)31-10-3-4-11-31/h1-2,5-9,12-13,15,33H,3-4,10-11,14H2,(H2,26,27,28).
What are the key properties of 3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
3-[4-amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol has a molecular weight of 437.51 g/mol, XLogP of 3.98, 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-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol is sourced from PubChem (CID 58515031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).