N-[4-[3-chloro-4-[[5-[[[4-[[4-[3-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-4-methyl-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide

C62H64Cl2N12O6 — CID 145220477

About N-[4-[3-chloro-4-[[5-[[[4-[[4-[3-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-4-methyl-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide

N-[4-[3-chloro-4-[[5-[[[4-[[4-[3-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-4-methyl-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 145220477) has the molecular formula C62H64Cl2N12O6 and a molecular weight of 1144.18 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[[5-[[[4-[[4-[3-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-4-methyl-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[[5-[[[4-[[4-[3-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-4-methyl-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide
• PubChem CID: 145220477
• Molecular Formula: C62H64Cl2N12O6
• Molecular Weight: 1144.18 g/mol
• Exact Mass: 1142.44
• IUPAC Name: N-[4-[3-chloro-4-[[5-[[[4-[[4-[3-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-4-methyl-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cc(C)c(CN(C)CCCC(=O)Nc5cc6c(Nc7ccc(OCc8ncccc8C)c(Cl)c7)c(C#N)cnc6cc5OCC)cn4)c(Cl)c3)c2cc1NC(=O)CCCN(C)C
• InChI: InChI=1S/C62H64Cl2N12O6/c1-8-79-57-28-50-46(26-52(57)73-59(77)14-11-21-75(5)6)61(40(30-65)32-69-50)71-43-16-18-55(48(63)24-43)81-36-45-23-39(4)42(34-68-45)35-76(7)22-12-15-60(78)74-53-27-47-51(29-58(53)80-9-2)70-33-41(31-66)62(47)72-44-17-19-56(49(64)25-44)82-37-54-38(3)13-10-20-67-54/h10,13,16-20,23-29,32-34H,8-9,11-12,14-15,21-22,35-37H2,1-7H3,(H,69,71)(H,70,72)(H,73,77)(H,74,78)
• InChIKey: HJTPJPBRUJUGSM-UHFFFAOYSA-N
• XLogP: 12.81
• TPSA: 224.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.18
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-[[5-[[[4-[[4-[3-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-4-methyl-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?

The IUPAC name of N-[4-[3-chloro-4-[[5-[[[4-[[4-[3-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-4-methyl-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide (CID 145220477) is N-[4-[3-chloro-4-[[5-[[[4-[[4-[3-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-4-methyl-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide.

What is the SMILES notation for N-[4-[3-chloro-4-[[5-[[[4-[[4-[3-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-4-methyl-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?

The canonical SMILES for N-[4-[3-chloro-4-[[5-[[[4-[[4-[3-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-4-methyl-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cc(C)c(CN(C)CCCC(=O)Nc5cc6c(Nc7ccc(OCc8ncccc8C)c(Cl)c7)c(C#N)cnc6cc5OCC)cn4)c(Cl)c3)c2cc1NC(=O)CCCN(C)C.

What is the InChIKey of N-[4-[3-chloro-4-[[5-[[[4-[[4-[3-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-4-methyl-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?

The InChIKey is HJTPJPBRUJUGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H64Cl2N12O6/c1-8-79-57-28-50-46(26-52(57)73-59(77)14-11-21-75(5)6)61(40(30-65)32-69-50)71-43-16-18-55(48(63)24-43)81-36-45-23-39(4)42(34-68-45)35-76(7)22-12-15-60(78)74-53-27-47-51(29-58(53)80-9-2)70-33-41(31-66)62(47)72-44-17-19-56(49(64)25-44)82-37-54-38(3)13-10-20-67-54/h10,13,16-20,23-29,32-34H,8-9,11-12,14-15,21-22,35-37H2,1-7H3,(H,69,71)(H,70,72)(H,73,77)(H,74,78).

What are the key properties of N-[4-[3-chloro-4-[[5-[[[4-[[4-[3-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-4-methyl-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?

N-[4-[3-chloro-4-[[5-[[[4-[[4-[3-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-4-methyl-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 1144.18 g/mol, XLogP of 12.81, 26 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-[[5-[[[4-[[4-[3-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-4-methyl-2-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 145220477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).