N-[5-[[4-[5-[[N-[2-(dimethylamino)ethyl]-5-methoxy-2-(prop-2-enoylamino)-4-[(4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-yl)amino]anilino]methyl]-3,3-dimethyl-2H-indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C58H70N14O4 — CID 130412750

About N-[5-[[4-[5-[[N-[2-(dimethylamino)ethyl]-5-methoxy-2-(prop-2-enoylamino)-4-[(4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-yl)amino]anilino]methyl]-3,3-dimethyl-2H-indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-[5-[[N-[2-(dimethylamino)ethyl]-5-methoxy-2-(prop-2-enoylamino)-4-[(4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-yl)amino]anilino]methyl]-3,3-dimethyl-2H-indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 130412750) has the molecular formula C58H70N14O4 and a molecular weight of 1027.29 g/mol. Its IUPAC name is N-[5-[[4-[5-[[N-[2-(dimethylamino)ethyl]-5-methoxy-2-(prop-2-enoylamino)-4-[(4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-yl)amino]anilino]methyl]-3,3-dimethyl-2H-indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[5-[[N-[2-(dimethylamino)ethyl]-5-methoxy-2-(prop-2-enoylamino)-4-[(4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-yl)amino]anilino]methyl]-3,3-dimethyl-2H-indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 130412750
• Molecular Formula: C58H70N14O4
• Molecular Weight: 1027.29 g/mol
• Exact Mass: 1026.57
• IUPAC Name: N-[5-[[4-[5-[[N-[2-(dimethylamino)ethyl]-5-methoxy-2-(prop-2-enoylamino)-4-[(4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-yl)amino]anilino]methyl]-3,3-dimethyl-2H-indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(N3CC(C)(C)c4cc(CN(CCN(C)C)c5cc(OC)c(Nc6nccc(N7CC8(CC8)c8ccccc87)n6)cc5NC(=O)C=C)ccc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C58H70N14O4/c1-12-53(73)61-41-31-43(49(75-10)33-47(41)69(9)28-26-67(5)6)63-55-59-24-20-51(65-55)71-36-57(3,4)40-30-38(18-19-46(40)71)35-70(29-27-68(7)8)48-34-50(76-11)44(32-42(48)62-54(74)13-2)64-56-60-25-21-52(66-56)72-37-58(22-23-58)39-16-14-15-17-45(39)72/h12-21,24-25,30-34H,1-2,22-23,26-29,35-37H2,3-11H3,(H,61,73)(H,62,74)(H,59,63,65)(H,60,64,66)
• InChIKey: ONTPFJJQDPNQJH-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 171.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.29
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[5-[[N-[2-(dimethylamino)ethyl]-5-methoxy-2-(prop-2-enoylamino)-4-[(4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-yl)amino]anilino]methyl]-3,3-dimethyl-2H-indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[5-[[N-[2-(dimethylamino)ethyl]-5-methoxy-2-(prop-2-enoylamino)-4-[(4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-yl)amino]anilino]methyl]-3,3-dimethyl-2H-indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 130412750) is N-[5-[[4-[5-[[N-[2-(dimethylamino)ethyl]-5-methoxy-2-(prop-2-enoylamino)-4-[(4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-yl)amino]anilino]methyl]-3,3-dimethyl-2H-indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[5-[[N-[2-(dimethylamino)ethyl]-5-methoxy-2-(prop-2-enoylamino)-4-[(4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-yl)amino]anilino]methyl]-3,3-dimethyl-2H-indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[5-[[N-[2-(dimethylamino)ethyl]-5-methoxy-2-(prop-2-enoylamino)-4-[(4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-yl)amino]anilino]methyl]-3,3-dimethyl-2H-indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(N3CC(C)(C)c4cc(CN(CCN(C)C)c5cc(OC)c(Nc6nccc(N7CC8(CC8)c8ccccc87)n6)cc5NC(=O)C=C)ccc43)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-[5-[[N-[2-(dimethylamino)ethyl]-5-methoxy-2-(prop-2-enoylamino)-4-[(4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-yl)amino]anilino]methyl]-3,3-dimethyl-2H-indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is ONTPFJJQDPNQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H70N14O4/c1-12-53(73)61-41-31-43(49(75-10)33-47(41)69(9)28-26-67(5)6)63-55-59-24-20-51(65-55)71-36-57(3,4)40-30-38(18-19-46(40)71)35-70(29-27-68(7)8)48-34-50(76-11)44(32-42(48)62-54(74)13-2)64-56-60-25-21-52(66-56)72-37-58(22-23-58)39-16-14-15-17-45(39)72/h12-21,24-25,30-34H,1-2,22-23,26-29,35-37H2,3-11H3,(H,61,73)(H,62,74)(H,59,63,65)(H,60,64,66).

What are the key properties of N-[5-[[4-[5-[[N-[2-(dimethylamino)ethyl]-5-methoxy-2-(prop-2-enoylamino)-4-[(4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-yl)amino]anilino]methyl]-3,3-dimethyl-2H-indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-[5-[[N-[2-(dimethylamino)ethyl]-5-methoxy-2-(prop-2-enoylamino)-4-[(4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-yl)amino]anilino]methyl]-3,3-dimethyl-2H-indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 1027.29 g/mol, XLogP of 9.20, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[5-[[N-[2-(dimethylamino)ethyl]-5-methoxy-2-(prop-2-enoylamino)-4-[(4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-yl)amino]anilino]methyl]-3,3-dimethyl-2H-indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 130412750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).