7-[2-[2-[2-[2-[4-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C60H78ClN11O8 — CID 138620322

About 7-[2-[2-[2-[2-[4-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

7-[2-[2-[2-[2-[4-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 138620322) has the molecular formula C60H78ClN11O8 and a molecular weight of 1116.81 g/mol. Its IUPAC name is 7-[2-[2-[2-[2-[4-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 7-[2-[2-[2-[2-[4-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 138620322
• Molecular Formula: C60H78ClN11O8
• Molecular Weight: 1116.81 g/mol
• Exact Mass: 1115.57
• IUPAC Name: 7-[2-[2-[2-[2-[4-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCOCCOc4ccc5c(c4)CN(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C(C(=O)N[C@@H]4CCCc6ccccc64)C5)CC3)cc2)ncc1Cl
• InChI: InChI=1S/C60H78ClN11O8/c1-40(62-5)55(73)68-53(60(2,3)4)58(76)72-39-43-36-46(23-18-42(43)37-52(72)57(75)67-50-17-11-13-41-12-7-8-14-47(41)50)80-35-34-79-33-32-78-31-30-77-29-28-70-24-26-71(27-25-70)45-21-19-44(20-22-45)65-59-64-38-49(61)54(69-59)66-51-16-10-9-15-48(51)56(74)63-6/h7-10,12,14-16,18-23,36,38,40,50,52-53,62H,11,13,17,24-35,37,39H2,1-6H3,(H,63,74)(H,67,75)(H,68,73)(H2,64,65,66,69)/t40?,50-,52?,53?/m1/s1
• InChIKey: ZZGMXLDKVPEKJT-OUOSVYSMSA-N
• XLogP: 6.81
• TPSA: 212.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1116.81
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-[2-[2-[4-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of 7-[2-[2-[2-[2-[4-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 138620322) is 7-[2-[2-[2-[2-[4-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for 7-[2-[2-[2-[2-[4-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for 7-[2-[2-[2-[2-[4-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCOCCOc4ccc5c(c4)CN(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C(C(=O)N[C@@H]4CCCc6ccccc64)C5)CC3)cc2)ncc1Cl.

What is the InChIKey of 7-[2-[2-[2-[2-[4-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is ZZGMXLDKVPEKJT-OUOSVYSMSA-N. The full InChI is InChI=1S/C60H78ClN11O8/c1-40(62-5)55(73)68-53(60(2,3)4)58(76)72-39-43-36-46(23-18-42(43)37-52(72)57(75)67-50-17-11-13-41-12-7-8-14-47(41)50)80-35-34-79-33-32-78-31-30-77-29-28-70-24-26-71(27-25-70)45-21-19-44(20-22-45)65-59-64-38-49(61)54(69-59)66-51-16-10-9-15-48(51)56(74)63-6/h7-10,12,14-16,18-23,36,38,40,50,52-53,62H,11,13,17,24-35,37,39H2,1-6H3,(H,63,74)(H,67,75)(H,68,73)(H2,64,65,66,69)/t40?,50-,52?,53?/m1/s1.

What are the key properties of 7-[2-[2-[2-[2-[4-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

7-[2-[2-[2-[2-[4-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 1116.81 g/mol, XLogP of 6.81, 25 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-[2-[2-[4-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 138620322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).