[4-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone

C33H33Cl2N5O3S — CID 42765553

About [4-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone

[4-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 42765553) has the molecular formula C33H33Cl2N5O3S and a molecular weight of 650.63 g/mol. Its IUPAC name is [4-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
• PubChem CID: 42765553
• Molecular Formula: C33H33Cl2N5O3S
• Molecular Weight: 650.63 g/mol
• Exact Mass: 649.17
• IUPAC Name: [4-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
• SMILES: COc1cc2c(cc1OC)CN(c1cc(Cl)nc(SCc3ccc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3)n1)CC2
• InChI: InChI=1S/C33H33Cl2N5O3S/c1-42-28-16-24-10-11-40(20-25(24)17-29(28)43-2)31-19-30(35)36-33(37-31)44-21-22-6-8-23(9-7-22)32(41)39-14-12-38(13-15-39)27-5-3-4-26(34)18-27/h3-9,16-19H,10-15,20-21H2,1-2H3
• InChIKey: GYKLQXXYKKUHHY-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 71.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.63
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?

The IUPAC name of [4-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (CID 42765553) is [4-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [4-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?

The canonical SMILES for [4-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone is COc1cc2c(cc1OC)CN(c1cc(Cl)nc(SCc3ccc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3)n1)CC2.

What is the InChIKey of [4-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?

The InChIKey is GYKLQXXYKKUHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2N5O3S/c1-42-28-16-24-10-11-40(20-25(24)17-29(28)43-2)31-19-30(35)36-33(37-31)44-21-22-6-8-23(9-7-22)32(41)39-14-12-38(13-15-39)27-5-3-4-26(34)18-27/h3-9,16-19H,10-15,20-21H2,1-2H3.

What are the key properties of [4-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?

[4-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 650.63 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42765553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).