8-cyclopropyl-6-(2,6-dichlorophenyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimido[4,5-d]pyridazin-5-one

C26H22Cl2N6O — CID 71224046

About 8-cyclopropyl-6-(2,6-dichlorophenyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimido[4,5-d]pyridazin-5-one

8-cyclopropyl-6-(2,6-dichlorophenyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimido[4,5-d]pyridazin-5-one (PubChem CID 71224046) has the molecular formula C26H22Cl2N6O and a molecular weight of 505.41 g/mol. Its IUPAC name is 8-cyclopropyl-6-(2,6-dichlorophenyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

• Compound Name: 8-cyclopropyl-6-(2,6-dichlorophenyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimido[4,5-d]pyridazin-5-one
• PubChem CID: 71224046
• Molecular Formula: C26H22Cl2N6O
• Molecular Weight: 505.41 g/mol
• Exact Mass: 504.12
• IUPAC Name: 8-cyclopropyl-6-(2,6-dichlorophenyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimido[4,5-d]pyridazin-5-one
• SMILES: O=c1c2cnc(Nc3ccc4c(c3)CNCC43CC3)nc2c(C2CC2)nn1-c1c(Cl)cccc1Cl
• InChI: InChI=1S/C26H22Cl2N6O/c27-19-2-1-3-20(28)23(19)34-24(35)17-12-30-25(32-22(17)21(33-34)14-4-5-14)31-16-6-7-18-15(10-16)11-29-13-26(18)8-9-26/h1-3,6-7,10,12,14,29H,4-5,8-9,11,13H2,(H,30,31,32)
• InChIKey: HSYLVFRUYDDIRY-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.41
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-6-(2,6-dichlorophenyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimido[4,5-d]pyridazin-5-one?

The IUPAC name of 8-cyclopropyl-6-(2,6-dichlorophenyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimido[4,5-d]pyridazin-5-one (CID 71224046) is 8-cyclopropyl-6-(2,6-dichlorophenyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimido[4,5-d]pyridazin-5-one.

What is the SMILES notation for 8-cyclopropyl-6-(2,6-dichlorophenyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimido[4,5-d]pyridazin-5-one?

The canonical SMILES for 8-cyclopropyl-6-(2,6-dichlorophenyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimido[4,5-d]pyridazin-5-one is O=c1c2cnc(Nc3ccc4c(c3)CNCC43CC3)nc2c(C2CC2)nn1-c1c(Cl)cccc1Cl.

What is the InChIKey of 8-cyclopropyl-6-(2,6-dichlorophenyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimido[4,5-d]pyridazin-5-one?

The InChIKey is HSYLVFRUYDDIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N6O/c27-19-2-1-3-20(28)23(19)34-24(35)17-12-30-25(32-22(17)21(33-34)14-4-5-14)31-16-6-7-18-15(10-16)11-29-13-26(18)8-9-26/h1-3,6-7,10,12,14,29H,4-5,8-9,11,13H2,(H,30,31,32).

What are the key properties of 8-cyclopropyl-6-(2,6-dichlorophenyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimido[4,5-d]pyridazin-5-one?

8-cyclopropyl-6-(2,6-dichlorophenyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimido[4,5-d]pyridazin-5-one has a molecular weight of 505.41 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclopropyl-6-(2,6-dichlorophenyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 71224046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).