2-[2-[6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-2-yl]ethoxy]-1-N-[5-fluoro-4-(8-fluoro-2-methyl-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-6-yl)pyrimidin-2-yl]-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine

C41H37ClF4N12O3 — CID 138701616

About 2-[2-[6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-2-yl]ethoxy]-1-N-[5-fluoro-4-(8-fluoro-2-methyl-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-6-yl)pyrimidin-2-yl]-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine

2-[2-[6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-2-yl]ethoxy]-1-N-[5-fluoro-4-(8-fluoro-2-methyl-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-6-yl)pyrimidin-2-yl]-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine (PubChem CID 138701616) has the molecular formula C41H37ClF4N12O3 and a molecular weight of 857.27 g/mol. Its IUPAC name is 2-[2-[6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-2-yl]ethoxy]-1-N-[5-fluoro-4-(8-fluoro-2-methyl-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-6-yl)pyrimidin-2-yl]-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine.

Molecular Properties

• Compound Name: 2-[2-[6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-2-yl]ethoxy]-1-N-[5-fluoro-4-(8-fluoro-2-methyl-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-6-yl)pyrimidin-2-yl]-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine
• PubChem CID: 138701616
• Molecular Formula: C41H37ClF4N12O3
• Molecular Weight: 857.27 g/mol
• Exact Mass: 856.27
• IUPAC Name: 2-[2-[6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-2-yl]ethoxy]-1-N-[5-fluoro-4-(8-fluoro-2-methyl-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-6-yl)pyrimidin-2-yl]-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine
• SMILES: C=C(C)c1c(C)nc2c(F)cc(-c3nc(Nc4cc([N+](=O)[O-])c(N(C)CCNC)cc4OCCc4nc5c(F)cc(-c6nc(Cl)ncc6F)cn5c4C(=C)C)ncc3F)cn12
• InChI: InChI=1S/C41H37ClF4N12O3/c1-20(2)36-22(5)50-38-25(43)13-24(18-56(36)38)35-28(46)17-49-41(54-35)52-30-14-32(58(59)60)31(55(7)10-9-47-6)15-33(30)61-11-8-29-37(21(3)4)57-19-23(12-26(44)39(57)51-29)34-27(45)16-48-40(42)53-34/h12-19,47H,1,3,8-11H2,2,4-7H3,(H,49,52,54)
• InChIKey: JJGZCSRXTVKSBC-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 165.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.27
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-2-yl]ethoxy]-1-N-[5-fluoro-4-(8-fluoro-2-methyl-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-6-yl)pyrimidin-2-yl]-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine?

The IUPAC name of 2-[2-[6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-2-yl]ethoxy]-1-N-[5-fluoro-4-(8-fluoro-2-methyl-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-6-yl)pyrimidin-2-yl]-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine (CID 138701616) is 2-[2-[6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-2-yl]ethoxy]-1-N-[5-fluoro-4-(8-fluoro-2-methyl-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-6-yl)pyrimidin-2-yl]-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine.

What is the SMILES notation for 2-[2-[6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-2-yl]ethoxy]-1-N-[5-fluoro-4-(8-fluoro-2-methyl-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-6-yl)pyrimidin-2-yl]-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine?

The canonical SMILES for 2-[2-[6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-2-yl]ethoxy]-1-N-[5-fluoro-4-(8-fluoro-2-methyl-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-6-yl)pyrimidin-2-yl]-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine is C=C(C)c1c(C)nc2c(F)cc(-c3nc(Nc4cc([N+](=O)[O-])c(N(C)CCNC)cc4OCCc4nc5c(F)cc(-c6nc(Cl)ncc6F)cn5c4C(=C)C)ncc3F)cn12.

What is the InChIKey of 2-[2-[6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-2-yl]ethoxy]-1-N-[5-fluoro-4-(8-fluoro-2-methyl-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-6-yl)pyrimidin-2-yl]-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine?

The InChIKey is JJGZCSRXTVKSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37ClF4N12O3/c1-20(2)36-22(5)50-38-25(43)13-24(18-56(36)38)35-28(46)17-49-41(54-35)52-30-14-32(58(59)60)31(55(7)10-9-47-6)15-33(30)61-11-8-29-37(21(3)4)57-19-23(12-26(44)39(57)51-29)34-27(45)16-48-40(42)53-34/h12-19,47H,1,3,8-11H2,2,4-7H3,(H,49,52,54).

What are the key properties of 2-[2-[6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-2-yl]ethoxy]-1-N-[5-fluoro-4-(8-fluoro-2-methyl-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-6-yl)pyrimidin-2-yl]-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine?

2-[2-[6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-2-yl]ethoxy]-1-N-[5-fluoro-4-(8-fluoro-2-methyl-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-6-yl)pyrimidin-2-yl]-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine has a molecular weight of 857.27 g/mol, XLogP of 8.41, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-2-yl]ethoxy]-1-N-[5-fluoro-4-(8-fluoro-2-methyl-3-prop-1-en-2-ylimidazo[1,2-a]pyridin-6-yl)pyrimidin-2-yl]-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 138701616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).