1-azabicyclo[3.2.2]nonan-4-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C31H33N7O2 — CID 166041721

IUPAC1-azabicyclo[3.2.2]nonan-4-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OC1CCN2CCC1CC2)N1CCc2cc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)ccc2C1
InChIInChI=1S/C31H33N7O2/c39-31(40-28-11-15-37-13-8-22(28)9-14-37)38-16-10-23-17-24(1-2-25(23)20-38)30-32-12-7-29(36-30)35-27-5-3-21(4-6-27)26-18-33-34-19-26/h1-7,12,17-19,22,28H,8-11,13-16,20H2,(H,33,34)(H,32,35,36)
InChIKeyPGODFWZWLZEYOW-UHFFFAOYSA-N
MW535.65 g/mol
LogP5.26
Rot. Bonds5

About 1-azabicyclo[3.2.2]nonan-4-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

1-azabicyclo[3.2.2]nonan-4-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 166041721) has the molecular formula C31H33N7O2 and a molecular weight of 535.65 g/mol. Its IUPAC name is 1-azabicyclo[3.2.2]nonan-4-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[3.2.2]nonan-4-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID166041721
Molecular FormulaC31H33N7O2
Molecular Weight535.65 g/mol
Exact Mass535.27
IUPAC Name1-azabicyclo[3.2.2]nonan-4-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OC1CCN2CCC1CC2)N1CCc2cc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)ccc2C1
InChIInChI=1S/C31H33N7O2/c39-31(40-28-11-15-37-13-8-22(28)9-14-37)38-16-10-23-17-24(1-2-25(23)20-38)30-32-12-7-29(36-30)35-27-5-3-21(4-6-27)26-18-33-34-19-26/h1-7,12,17-19,22,28H,8-11,13-16,20H2,(H,33,34)(H,32,35,36)
InChIKeyPGODFWZWLZEYOW-UHFFFAOYSA-N
XLogP5.26
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-azabicyclo[3.2.2]nonan-4-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[3.2.2]nonan-4-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 1-azabicyclo[3.2.2]nonan-4-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 166041721) is 1-azabicyclo[3.2.2]nonan-4-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 1-azabicyclo[3.2.2]nonan-4-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 1-azabicyclo[3.2.2]nonan-4-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OC1CCN2CCC1CC2)N1CCc2cc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)ccc2C1.
What is the InChIKey of 1-azabicyclo[3.2.2]nonan-4-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PGODFWZWLZEYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O2/c39-31(40-28-11-15-37-13-8-22(28)9-14-37)38-16-10-23-17-24(1-2-25(23)20-38)30-32-12-7-29(36-30)35-27-5-3-21(4-6-27)26-18-33-34-19-26/h1-7,12,17-19,22,28H,8-11,13-16,20H2,(H,33,34)(H,32,35,36).
What are the key properties of 1-azabicyclo[3.2.2]nonan-4-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
1-azabicyclo[3.2.2]nonan-4-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 535.65 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[3.2.2]nonan-4-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 166041721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).