2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone

C24H23N7O2 — CID 72944544

IUPAC2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(CC(=O)N5CC6(COC6)C5)c4)cn3)c2)cn1
InChIInChI=1S/C24H23N7O2/c1-29-10-20(8-27-29)17-3-2-4-18(5-17)23-25-6-19(7-26-23)21-9-28-31(11-21)12-22(32)30-13-24(14-30)15-33-16-24/h2-11H,12-16H2,1H3
InChIKeyXGTYZZVZMJWAAY-UHFFFAOYSA-N
MW441.50 g/mol
LogP2.27
Rot. Bonds5

About 2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone

2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone (PubChem CID 72944544) has the molecular formula C24H23N7O2 and a molecular weight of 441.50 g/mol. Its IUPAC name is 2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone.

Molecular Properties

Compound Name2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone
PubChem CID72944544
Molecular FormulaC24H23N7O2
Molecular Weight441.50 g/mol
Exact Mass441.19
IUPAC Name2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(CC(=O)N5CC6(COC6)C5)c4)cn3)c2)cn1
InChIInChI=1S/C24H23N7O2/c1-29-10-20(8-27-29)17-3-2-4-18(5-17)23-25-6-19(7-26-23)21-9-28-31(11-21)12-22(32)30-13-24(14-30)15-33-16-24/h2-11H,12-16H2,1H3
InChIKeyXGTYZZVZMJWAAY-UHFFFAOYSA-N
XLogP2.27
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone 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 2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone?
The IUPAC name of 2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone (CID 72944544) is 2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone.
What is the SMILES notation for 2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone?
The canonical SMILES for 2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone is Cn1cc(-c2cccc(-c3ncc(-c4cnn(CC(=O)N5CC6(COC6)C5)c4)cn3)c2)cn1.
What is the InChIKey of 2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone?
The InChIKey is XGTYZZVZMJWAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2/c1-29-10-20(8-27-29)17-3-2-4-18(5-17)23-25-6-19(7-26-23)21-9-28-31(11-21)12-22(32)30-13-24(14-30)15-33-16-24/h2-11H,12-16H2,1H3.
What are the key properties of 2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone?
2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone has a molecular weight of 441.50 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone is sourced from PubChem (CID 72944544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).