N-[2-[2-[2-[1-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indazol-5-yl]oxyethyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C54H61ClN16O6 — CID 130339760

About N-[2-[2-[2-[1-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indazol-5-yl]oxyethyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-[2-[1-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indazol-5-yl]oxyethyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 130339760) has the molecular formula C54H61ClN16O6 and a molecular weight of 1065.64 g/mol. Its IUPAC name is N-[2-[2-[2-[1-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indazol-5-yl]oxyethyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[1-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indazol-5-yl]oxyethyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 130339760
• Molecular Formula: C54H61ClN16O6
• Molecular Weight: 1065.64 g/mol
• Exact Mass: 1064.46
• IUPAC Name: N-[2-[2-[2-[1-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indazol-5-yl]oxyethyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-n3ncc4cc(OCCN(C)CCN(C)c5cc(OC)c(Nc6nccc(-n7ncc8cc(OC)ccc87)n6)cc5NC(=O)C=C)ccc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C54H61ClN16O6/c1-11-50(72)60-39-28-42(48(76-10)29-45(39)68(6)21-19-66(3)4)63-54-57-33-38(55)52(65-54)71-44-16-14-37(26-35(44)32-59-71)77-24-23-67(5)20-22-69(7)46-30-47(75-9)41(27-40(46)61-51(73)12-2)62-53-56-18-17-49(64-53)70-43-15-13-36(74-8)25-34(43)31-58-70/h11-18,25-33H,1-2,19-24H2,3-10H3,(H,60,72)(H,61,73)(H,56,62,64)(H,57,63,65)
• InChIKey: RSNWTMPFHIZDEX-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 219.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.64
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[1-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indazol-5-yl]oxyethyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-[2-[1-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indazol-5-yl]oxyethyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 130339760) is N-[2-[2-[2-[1-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indazol-5-yl]oxyethyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-[2-[1-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indazol-5-yl]oxyethyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-[2-[1-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indazol-5-yl]oxyethyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-n3ncc4cc(OCCN(C)CCN(C)c5cc(OC)c(Nc6nccc(-n7ncc8cc(OC)ccc87)n6)cc5NC(=O)C=C)ccc43)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-[2-[1-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indazol-5-yl]oxyethyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is RSNWTMPFHIZDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61ClN16O6/c1-11-50(72)60-39-28-42(48(76-10)29-45(39)68(6)21-19-66(3)4)63-54-57-33-38(55)52(65-54)71-44-16-14-37(26-35(44)32-59-71)77-24-23-67(5)20-22-69(7)46-30-47(75-9)41(27-40(46)61-51(73)12-2)62-53-56-18-17-49(64-53)70-43-15-13-36(74-8)25-34(43)31-58-70/h11-18,25-33H,1-2,19-24H2,3-10H3,(H,60,72)(H,61,73)(H,56,62,64)(H,57,63,65).

What are the key properties of N-[2-[2-[2-[1-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indazol-5-yl]oxyethyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-[2-[1-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indazol-5-yl]oxyethyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1065.64 g/mol, XLogP of 7.80, 25 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[1-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indazol-5-yl]oxyethyl-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 130339760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).