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

C21H21N7O — CID 58515199

IUPAC3-[4-amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
SMILESNc1ncnc2c1c(-c1cccc(O)c1)nn2Cc1cccnc1N1CCCC1
InChIInChI=1S/C21H21N7O/c22-19-17-18(14-5-3-7-16(29)11-14)26-28(21(17)25-13-24-19)12-15-6-4-8-23-20(15)27-9-1-2-10-27/h3-8,11,13,29H,1-2,9-10,12H2,(H2,22,24,25)
InChIKeyYTMDUXCAUSSTJN-UHFFFAOYSA-N
MW387.45 g/mol
LogP2.82
Rot. Bonds4

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

3-[4-amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol (PubChem CID 58515199) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 3-[4-amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol.

Molecular Properties

Compound Name3-[4-amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
PubChem CID58515199
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name3-[4-amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
SMILESNc1ncnc2c1c(-c1cccc(O)c1)nn2Cc1cccnc1N1CCCC1
InChIInChI=1S/C21H21N7O/c22-19-17-18(14-5-3-7-16(29)11-14)26-28(21(17)25-13-24-19)12-15-6-4-8-23-20(15)27-9-1-2-10-27/h3-8,11,13,29H,1-2,9-10,12H2,(H2,22,24,25)
InChIKeyYTMDUXCAUSSTJN-UHFFFAOYSA-N
XLogP2.82
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 52.82
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-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The IUPAC name of 3-[4-amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol (CID 58515199) is 3-[4-amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol.
What is the SMILES notation for 3-[4-amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The canonical SMILES for 3-[4-amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol is Nc1ncnc2c1c(-c1cccc(O)c1)nn2Cc1cccnc1N1CCCC1.
What is the InChIKey of 3-[4-amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The InChIKey is YTMDUXCAUSSTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O/c22-19-17-18(14-5-3-7-16(29)11-14)26-28(21(17)25-13-24-19)12-15-6-4-8-23-20(15)27-9-1-2-10-27/h3-8,11,13,29H,1-2,9-10,12H2,(H2,22,24,25).
What are the key properties of 3-[4-amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
3-[4-amino-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol has a molecular weight of 387.45 g/mol, XLogP of 2.82, 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-yl-3-pyridinyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol is sourced from PubChem (CID 58515199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).