N-[2-[(5E)-5-[2-[2-(4-acetylpiperazin-1-yl)-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyanilino]-2-oxoethylidene]-4-methyl-1,4-diazepan-1-yl]-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C55H54F2N14O5 — CID 130197190

About N-[2-[(5E)-5-[2-[2-(4-acetylpiperazin-1-yl)-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyanilino]-2-oxoethylidene]-4-methyl-1,4-diazepan-1-yl]-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[(5E)-5-[2-[2-(4-acetylpiperazin-1-yl)-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyanilino]-2-oxoethylidene]-4-methyl-1,4-diazepan-1-yl]-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 130197190) has the molecular formula C55H54F2N14O5 and a molecular weight of 1029.13 g/mol. Its IUPAC name is N-[2-[(5E)-5-[2-[2-(4-acetylpiperazin-1-yl)-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyanilino]-2-oxoethylidene]-4-methyl-1,4-diazepan-1-yl]-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[(5E)-5-[2-[2-(4-acetylpiperazin-1-yl)-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyanilino]-2-oxoethylidene]-4-methyl-1,4-diazepan-1-yl]-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 130197190
• Molecular Formula: C55H54F2N14O5
• Molecular Weight: 1029.13 g/mol
• Exact Mass: 1028.44
• IUPAC Name: N-[2-[(5E)-5-[2-[2-(4-acetylpiperazin-1-yl)-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyanilino]-2-oxoethylidene]-4-methyl-1,4-diazepan-1-yl]-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4ccc(F)cc43)n2)c(OC)cc1N1CC/C(=C\C(=O)Nc2cc(Nc3nccc(-n4ccc5ccc(F)cc54)n3)c(OC)cc2N2CCN(C(C)=O)CC2)N(C)CC1
• InChI: InChI=1S/C55H54F2N14O5/c1-6-52(73)60-40-30-42(62-54-58-16-11-50(64-54)70-19-13-35-7-9-37(56)27-44(35)70)48(75-4)32-46(40)68-18-15-39(66(3)21-22-68)29-53(74)61-41-31-43(49(76-5)33-47(41)69-25-23-67(24-26-69)34(2)72)63-55-59-17-12-51(65-55)71-20-14-36-8-10-38(57)28-45(36)71/h6-14,16-17,19-20,27-33H,1,15,18,21-26H2,2-5H3,(H,60,73)(H,61,74)(H,58,62,64)(H,59,63,65)/b39-29+
• InChIKey: CMPLWVXWDCZALV-YWIBTEMISA-N
• XLogP: 8.39
• TPSA: 192.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.13
LogP ≤ 5	8.39
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-[2-[(5E)-5-[2-[2-(4-acetylpiperazin-1-yl)-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyanilino]-2-oxoethylidene]-4-methyl-1,4-diazepan-1-yl]-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[(5E)-5-[2-[2-(4-acetylpiperazin-1-yl)-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyanilino]-2-oxoethylidene]-4-methyl-1,4-diazepan-1-yl]-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 130197190) is N-[2-[(5E)-5-[2-[2-(4-acetylpiperazin-1-yl)-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyanilino]-2-oxoethylidene]-4-methyl-1,4-diazepan-1-yl]-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[(5E)-5-[2-[2-(4-acetylpiperazin-1-yl)-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyanilino]-2-oxoethylidene]-4-methyl-1,4-diazepan-1-yl]-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[(5E)-5-[2-[2-(4-acetylpiperazin-1-yl)-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyanilino]-2-oxoethylidene]-4-methyl-1,4-diazepan-1-yl]-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4ccc(F)cc43)n2)c(OC)cc1N1CC/C(=C\C(=O)Nc2cc(Nc3nccc(-n4ccc5ccc(F)cc54)n3)c(OC)cc2N2CCN(C(C)=O)CC2)N(C)CC1.

What is the InChIKey of N-[2-[(5E)-5-[2-[2-(4-acetylpiperazin-1-yl)-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyanilino]-2-oxoethylidene]-4-methyl-1,4-diazepan-1-yl]-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is CMPLWVXWDCZALV-YWIBTEMISA-N. The full InChI is InChI=1S/C55H54F2N14O5/c1-6-52(73)60-40-30-42(62-54-58-16-11-50(64-54)70-19-13-35-7-9-37(56)27-44(35)70)48(75-4)32-46(40)68-18-15-39(66(3)21-22-68)29-53(74)61-41-31-43(49(76-5)33-47(41)69-25-23-67(24-26-69)34(2)72)63-55-59-17-12-51(65-55)71-20-14-36-8-10-38(57)28-45(36)71/h6-14,16-17,19-20,27-33H,1,15,18,21-26H2,2-5H3,(H,60,73)(H,61,74)(H,58,62,64)(H,59,63,65)/b39-29+.

What are the key properties of N-[2-[(5E)-5-[2-[2-(4-acetylpiperazin-1-yl)-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyanilino]-2-oxoethylidene]-4-methyl-1,4-diazepan-1-yl]-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[(5E)-5-[2-[2-(4-acetylpiperazin-1-yl)-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyanilino]-2-oxoethylidene]-4-methyl-1,4-diazepan-1-yl]-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 1029.13 g/mol, XLogP of 8.39, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5E)-5-[2-[2-(4-acetylpiperazin-1-yl)-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyanilino]-2-oxoethylidene]-4-methyl-1,4-diazepan-1-yl]-5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 130197190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).