5-fluoro-N-[2-[3-[8-fluoro-6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-2-yl]propoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-(8-fluoro-2-methyl-3-propan-2-ylimidazo[1,2-a]pyridin-6-yl)pyrimidin-2-amine

C55H60F4N14O2 — CID 145449359

About 5-fluoro-N-[2-[3-[8-fluoro-6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-2-yl]propoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-(8-fluoro-2-methyl-3-propan-2-ylimidazo[1,2-a]pyridin-6-yl)pyrimidin-2-amine

5-fluoro-N-[2-[3-[8-fluoro-6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-2-yl]propoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-(8-fluoro-2-methyl-3-propan-2-ylimidazo[1,2-a]pyridin-6-yl)pyrimidin-2-amine (PubChem CID 145449359) has the molecular formula C55H60F4N14O2 and a molecular weight of 1025.17 g/mol. Its IUPAC name is 5-fluoro-N-[2-[3-[8-fluoro-6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-2-yl]propoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-(8-fluoro-2-methyl-3-propan-2-ylimidazo[1,2-a]pyridin-6-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-N-[2-[3-[8-fluoro-6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-2-yl]propoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-(8-fluoro-2-methyl-3-propan-2-ylimidazo[1,2-a]pyridin-6-yl)pyrimidin-2-amine
• PubChem CID: 145449359
• Molecular Formula: C55H60F4N14O2
• Molecular Weight: 1025.17 g/mol
• Exact Mass: 1024.50
• IUPAC Name: 5-fluoro-N-[2-[3-[8-fluoro-6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-2-yl]propoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-(8-fluoro-2-methyl-3-propan-2-ylimidazo[1,2-a]pyridin-6-yl)pyrimidin-2-amine
• SMILES: C=C(C)c1c(CCCOc2cc(N3CCN(C)CC3)ccc2Nc2ncc(F)c(-c3cc(F)c4nc(C)c(C(C)C)n4c3)n2)nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C)CC5)cc4OC)ncc3F)cn12
• InChI: InChI=1S/C55H60F4N14O2/c1-32(2)50-34(5)62-52-39(56)24-35(30-72(50)52)48-41(58)29-61-55(67-48)65-44-14-12-38(71-21-17-69(7)18-22-71)27-47(44)75-23-9-10-45-51(33(3)4)73-31-36(25-40(57)53(73)63-45)49-42(59)28-60-54(66-49)64-43-13-11-37(26-46(43)74-8)70-19-15-68(6)16-20-70/h11-14,24-32H,3,9-10,15-23H2,1-2,4-8H3,(H,60,64,66)(H,61,65,67)
• InChIKey: MYWKKFLAPCJTLQ-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 141.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.17
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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 5-fluoro-N-[2-[3-[8-fluoro-6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-2-yl]propoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-(8-fluoro-2-methyl-3-propan-2-ylimidazo[1,2-a]pyridin-6-yl)pyrimidin-2-amine?

The IUPAC name of 5-fluoro-N-[2-[3-[8-fluoro-6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-2-yl]propoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-(8-fluoro-2-methyl-3-propan-2-ylimidazo[1,2-a]pyridin-6-yl)pyrimidin-2-amine (CID 145449359) is 5-fluoro-N-[2-[3-[8-fluoro-6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-2-yl]propoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-(8-fluoro-2-methyl-3-propan-2-ylimidazo[1,2-a]pyridin-6-yl)pyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-N-[2-[3-[8-fluoro-6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-2-yl]propoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-(8-fluoro-2-methyl-3-propan-2-ylimidazo[1,2-a]pyridin-6-yl)pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-N-[2-[3-[8-fluoro-6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-2-yl]propoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-(8-fluoro-2-methyl-3-propan-2-ylimidazo[1,2-a]pyridin-6-yl)pyrimidin-2-amine is C=C(C)c1c(CCCOc2cc(N3CCN(C)CC3)ccc2Nc2ncc(F)c(-c3cc(F)c4nc(C)c(C(C)C)n4c3)n2)nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C)CC5)cc4OC)ncc3F)cn12.

What is the InChIKey of 5-fluoro-N-[2-[3-[8-fluoro-6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-2-yl]propoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-(8-fluoro-2-methyl-3-propan-2-ylimidazo[1,2-a]pyridin-6-yl)pyrimidin-2-amine?

The InChIKey is MYWKKFLAPCJTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H60F4N14O2/c1-32(2)50-34(5)62-52-39(56)24-35(30-72(50)52)48-41(58)29-61-55(67-48)65-44-14-12-38(71-21-17-69(7)18-22-71)27-47(44)75-23-9-10-45-51(33(3)4)73-31-36(25-40(57)53(73)63-45)49-42(59)28-60-54(66-49)64-43-13-11-37(26-46(43)74-8)70-19-15-68(6)16-20-70/h11-14,24-32H,3,9-10,15-23H2,1-2,4-8H3,(H,60,64,66)(H,61,65,67).

What are the key properties of 5-fluoro-N-[2-[3-[8-fluoro-6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-2-yl]propoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-(8-fluoro-2-methyl-3-propan-2-ylimidazo[1,2-a]pyridin-6-yl)pyrimidin-2-amine?

5-fluoro-N-[2-[3-[8-fluoro-6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-2-yl]propoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-(8-fluoro-2-methyl-3-propan-2-ylimidazo[1,2-a]pyridin-6-yl)pyrimidin-2-amine has a molecular weight of 1025.17 g/mol, XLogP of 9.93, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[2-[3-[8-fluoro-6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-2-yl]propoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-(8-fluoro-2-methyl-3-propan-2-ylimidazo[1,2-a]pyridin-6-yl)pyrimidin-2-amine is sourced from PubChem (CID 145449359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).