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

C27H21N7O — CID 58515064

IUPAC3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
SMILESCc1ccncc1-c1nc2ccccc2cc1Cn1nc(-c2cccc(O)c2)c2c(N)ncnc21
InChIInChI=1S/C27H21N7O/c1-16-9-10-29-13-21(16)24-19(11-17-5-2-3-8-22(17)32-24)14-34-27-23(26(28)30-15-31-27)25(33-34)18-6-4-7-20(35)12-18/h2-13,15,35H,14H2,1H3,(H2,28,30,31)
InChIKeyABJJJNGYDSUQEE-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.75
Rot. Bonds4

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

3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol (PubChem CID 58515064) has the molecular formula C27H21N7O and a molecular weight of 459.51 g/mol. Its IUPAC name is 3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol.

Molecular Properties

Compound Name3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
PubChem CID58515064
Molecular FormulaC27H21N7O
Molecular Weight459.51 g/mol
Exact Mass459.18
IUPAC Name3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
SMILESCc1ccncc1-c1nc2ccccc2cc1Cn1nc(-c2cccc(O)c2)c2c(N)ncnc21
InChIInChI=1S/C27H21N7O/c1-16-9-10-29-13-21(16)24-19(11-17-5-2-3-8-22(17)32-24)14-34-27-23(26(28)30-15-31-27)25(33-34)18-6-4-7-20(35)12-18/h2-13,15,35H,14H2,1H3,(H2,28,30,31)
InChIKeyABJJJNGYDSUQEE-UHFFFAOYSA-N
XLogP4.75
TPSA115.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.75
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-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The IUPAC name of 3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol (CID 58515064) is 3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol.
What is the SMILES notation for 3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The canonical SMILES for 3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol is Cc1ccncc1-c1nc2ccccc2cc1Cn1nc(-c2cccc(O)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The InChIKey is ABJJJNGYDSUQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N7O/c1-16-9-10-29-13-21(16)24-19(11-17-5-2-3-8-22(17)32-24)14-34-27-23(26(28)30-15-31-27)25(33-34)18-6-4-7-20(35)12-18/h2-13,15,35H,14H2,1H3,(H2,28,30,31).
What are the key properties of 3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
3-[4-amino-1-[[2-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol has a molecular weight of 459.51 g/mol, XLogP of 4.75, 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-(4-methyl-3-pyridinyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol is sourced from PubChem (CID 58515064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).