3-[7-[4-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol

C31H30N6O — CID 46880014

IUPAC3-[7-[4-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
SMILESOc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(NCC56CCN(CC5)CC6)cc4)ccnc23)c1
InChIInChI=1S/C31H30N6O/c38-26-3-1-2-24(20-26)28-29(23-8-14-32-15-9-23)35-37-27(10-16-33-30(28)37)22-4-6-25(7-5-22)34-21-31-11-17-36(18-12-31)19-13-31/h1-10,14-16,20,34,38H,11-13,17-19,21H2
InChIKeyWJWNCJMZJIZAHY-UHFFFAOYSA-N
MW502.62 g/mol
LogP5.73
Rot. Bonds6

About 3-[7-[4-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol

3-[7-[4-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol (PubChem CID 46880014) has the molecular formula C31H30N6O and a molecular weight of 502.62 g/mol. Its IUPAC name is 3-[7-[4-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol.

Molecular Properties

Compound Name3-[7-[4-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
PubChem CID46880014
Molecular FormulaC31H30N6O
Molecular Weight502.62 g/mol
Exact Mass502.25
IUPAC Name3-[7-[4-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
SMILESOc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(NCC56CCN(CC5)CC6)cc4)ccnc23)c1
InChIInChI=1S/C31H30N6O/c38-26-3-1-2-24(20-26)28-29(23-8-14-32-15-9-23)35-37-27(10-16-33-30(28)37)22-4-6-25(7-5-22)34-21-31-11-17-36(18-12-31)19-13-31/h1-10,14-16,20,34,38H,11-13,17-19,21H2
InChIKeyWJWNCJMZJIZAHY-UHFFFAOYSA-N
XLogP5.73
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol?
The IUPAC name of 3-[7-[4-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol (CID 46880014) is 3-[7-[4-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol.
What is the SMILES notation for 3-[7-[4-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol?
The canonical SMILES for 3-[7-[4-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol is Oc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(NCC56CCN(CC5)CC6)cc4)ccnc23)c1.
What is the InChIKey of 3-[7-[4-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol?
The InChIKey is WJWNCJMZJIZAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O/c38-26-3-1-2-24(20-26)28-29(23-8-14-32-15-9-23)35-37-27(10-16-33-30(28)37)22-4-6-25(7-5-22)34-21-31-11-17-36(18-12-31)19-13-31/h1-10,14-16,20,34,38H,11-13,17-19,21H2.
What are the key properties of 3-[7-[4-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol?
3-[7-[4-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol has a molecular weight of 502.62 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol is sourced from PubChem (CID 46880014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).