4-[6-(3-cyclopropyl-1-ethylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylmorpholine

C36H42N8O3S — CID 71240672

About 4-[6-(3-cyclopropyl-1-ethylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylmorpholine

4-[6-(3-cyclopropyl-1-ethylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 71240672) has the molecular formula C36H42N8O3S and a molecular weight of 666.85 g/mol. Its IUPAC name is 4-[6-(3-cyclopropyl-1-ethylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

• Compound Name: 4-[6-(3-cyclopropyl-1-ethylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylmorpholine
• PubChem CID: 71240672
• Molecular Formula: C36H42N8O3S
• Molecular Weight: 666.85 g/mol
• Exact Mass: 666.31
• IUPAC Name: 4-[6-(3-cyclopropyl-1-ethylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylmorpholine
• SMILES: CCn1nc(C2CC2)cc1N1CCc2nc(-c3c(C)ccc4c3c(C)nn4S(=O)(=O)c3ccc(C)cc3)nc(N3CCOCC3C)c2C1
• InChI: InChI=1S/C36H42N8O3S/c1-6-43-32(19-30(40-43)26-10-11-26)41-16-15-29-28(20-41)36(42-17-18-47-21-24(42)4)38-35(37-29)33-23(3)9-14-31-34(33)25(5)39-44(31)48(45,46)27-12-7-22(2)8-13-27/h7-9,12-14,19,24,26H,6,10-11,15-18,20-21H2,1-5H3
• InChIKey: WZKDJHPOQVXCLE-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 111.27 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.85
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-cyclopropyl-1-ethylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylmorpholine?

The IUPAC name of 4-[6-(3-cyclopropyl-1-ethylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylmorpholine (CID 71240672) is 4-[6-(3-cyclopropyl-1-ethylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylmorpholine.

What is the SMILES notation for 4-[6-(3-cyclopropyl-1-ethylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylmorpholine?

The canonical SMILES for 4-[6-(3-cyclopropyl-1-ethylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylmorpholine is CCn1nc(C2CC2)cc1N1CCc2nc(-c3c(C)ccc4c3c(C)nn4S(=O)(=O)c3ccc(C)cc3)nc(N3CCOCC3C)c2C1.

What is the InChIKey of 4-[6-(3-cyclopropyl-1-ethylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylmorpholine?

The InChIKey is WZKDJHPOQVXCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N8O3S/c1-6-43-32(19-30(40-43)26-10-11-26)41-16-15-29-28(20-41)36(42-17-18-47-21-24(42)4)38-35(37-29)33-23(3)9-14-31-34(33)25(5)39-44(31)48(45,46)27-12-7-22(2)8-13-27/h7-9,12-14,19,24,26H,6,10-11,15-18,20-21H2,1-5H3.

What are the key properties of 4-[6-(3-cyclopropyl-1-ethylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylmorpholine?

4-[6-(3-cyclopropyl-1-ethylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 666.85 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(3-cyclopropyl-1-ethylpyrazol-5-yl)-2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 71240672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).