1-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea

C58H70Cl4N12O6 — CID 129158024

About 1-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea

1-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (PubChem CID 129158024) has the molecular formula C58H70Cl4N12O6 and a molecular weight of 1173.09 g/mol. Its IUPAC name is 1-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• PubChem CID: 129158024
• Molecular Formula: C58H70Cl4N12O6
• Molecular Weight: 1173.09 g/mol
• Exact Mass: 1170.43
• IUPAC Name: 1-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3cnc(NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNc4ncc(-c5cccc([C@@H]6CN(C)Cc7c(Cl)cc(Cl)cc76)c5)cn4)nc3)c2)C1
• InChI: InChI=1S/C58H70Cl4N12O6/c1-73-35-49(47-27-45(59)29-53(61)51(47)37-73)41-9-5-7-39(25-41)43-31-69-55(70-32-43)63-13-17-77-21-23-79-19-15-67-57(75)65-11-3-4-12-66-58(76)68-16-20-80-24-22-78-18-14-64-56-71-33-44(34-72-56)40-8-6-10-42(26-40)50-36-74(2)38-52-48(50)28-46(60)30-54(52)62/h5-10,25-34,49-50H,3-4,11-24,35-38H2,1-2H3,(H,63,69,70)(H,64,71,72)(H2,65,67,75)(H2,66,68,76)/t49-,50-/m0/s1
• InChIKey: HBNJCNMQCVPVRV-WLTNIFSVSA-N
• XLogP: 9.34
• TPSA: 201.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1173.09
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The IUPAC name of 1-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (CID 129158024) is 1-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

What is the SMILES notation for 1-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The canonical SMILES for 1-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3cnc(NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNc4ncc(-c5cccc([C@@H]6CN(C)Cc7c(Cl)cc(Cl)cc76)c5)cn4)nc3)c2)C1.

What is the InChIKey of 1-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The InChIKey is HBNJCNMQCVPVRV-WLTNIFSVSA-N. The full InChI is InChI=1S/C58H70Cl4N12O6/c1-73-35-49(47-27-45(59)29-53(61)51(47)37-73)41-9-5-7-39(25-41)43-31-69-55(70-32-43)63-13-17-77-21-23-79-19-15-67-57(75)65-11-3-4-12-66-58(76)68-16-20-80-24-22-78-18-14-64-56-71-33-44(34-72-56)40-8-6-10-42(26-40)50-36-74(2)38-52-48(50)28-46(60)30-54(52)62/h5-10,25-34,49-50H,3-4,11-24,35-38H2,1-2H3,(H,63,69,70)(H,64,71,72)(H2,65,67,75)(H2,66,68,76)/t49-,50-/m0/s1.

What are the key properties of 1-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

1-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea has a molecular weight of 1173.09 g/mol, XLogP of 9.34, 29 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is sourced from PubChem (CID 129158024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).