N-[1-[[2-[4-[[3-[6-(2-bicyclo[2.2.2]octanylamino)-5-fluoro-1,4-dihydropyrimidin-2-yl]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]methyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-2,2-dimethylbutanamide

C41H54F2N8O5 — CID 167449449

About N-[1-[[2-[4-[[3-[6-(2-bicyclo[2.2.2]octanylamino)-5-fluoro-1,4-dihydropyrimidin-2-yl]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]methyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-2,2-dimethylbutanamide

N-[1-[[2-[4-[[3-[6-(2-bicyclo[2.2.2]octanylamino)-5-fluoro-1,4-dihydropyrimidin-2-yl]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]methyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-2,2-dimethylbutanamide (PubChem CID 167449449) has the molecular formula C41H54F2N8O5 and a molecular weight of 776.93 g/mol. Its IUPAC name is N-[1-[[2-[4-[[3-[6-(2-bicyclo[2.2.2]octanylamino)-5-fluoro-1,4-dihydropyrimidin-2-yl]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]methyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-2,2-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[1-[[2-[4-[[3-[6-(2-bicyclo[2.2.2]octanylamino)-5-fluoro-1,4-dihydropyrimidin-2-yl]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]methyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-2,2-dimethylbutanamide
• PubChem CID: 167449449
• Molecular Formula: C41H54F2N8O5
• Molecular Weight: 776.93 g/mol
• Exact Mass: 776.42
• IUPAC Name: N-[1-[[2-[4-[[3-[6-(2-bicyclo[2.2.2]octanylamino)-5-fluoro-1,4-dihydropyrimidin-2-yl]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]methyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-2,2-dimethylbutanamide
• SMILES: CC(C)C(NC(=O)C(C)(C)CCOCCO)C(=O)NCC(=O)Nc1ccc(Cn2cc(C3=NCC(F)=C(NC4CC5CCC4CC5)N3)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C41H54F2N8O5/c1-24(2)35(49-40(55)41(3,4)13-15-56-16-14-52)39(54)46-21-34(53)47-29-11-7-26(8-12-29)22-51-23-31(30-18-28(42)19-45-38(30)51)36-44-20-32(43)37(50-36)48-33-17-25-5-9-27(33)10-6-25/h7-8,11-12,18-19,23-25,27,33,35,48,52H,5-6,9-10,13-17,20-22H2,1-4H3,(H,44,50)(H,46,54)(H,47,53)(H,49,55)
• InChIKey: UCMLBLGRDAXSNC-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 171.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.93
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-[4-[[3-[6-(2-bicyclo[2.2.2]octanylamino)-5-fluoro-1,4-dihydropyrimidin-2-yl]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]methyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-2,2-dimethylbutanamide?

The IUPAC name of N-[1-[[2-[4-[[3-[6-(2-bicyclo[2.2.2]octanylamino)-5-fluoro-1,4-dihydropyrimidin-2-yl]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]methyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-2,2-dimethylbutanamide (CID 167449449) is N-[1-[[2-[4-[[3-[6-(2-bicyclo[2.2.2]octanylamino)-5-fluoro-1,4-dihydropyrimidin-2-yl]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]methyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-2,2-dimethylbutanamide.

What is the SMILES notation for N-[1-[[2-[4-[[3-[6-(2-bicyclo[2.2.2]octanylamino)-5-fluoro-1,4-dihydropyrimidin-2-yl]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]methyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-2,2-dimethylbutanamide?

The canonical SMILES for N-[1-[[2-[4-[[3-[6-(2-bicyclo[2.2.2]octanylamino)-5-fluoro-1,4-dihydropyrimidin-2-yl]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]methyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-2,2-dimethylbutanamide is CC(C)C(NC(=O)C(C)(C)CCOCCO)C(=O)NCC(=O)Nc1ccc(Cn2cc(C3=NCC(F)=C(NC4CC5CCC4CC5)N3)c3cc(F)cnc32)cc1.

What is the InChIKey of N-[1-[[2-[4-[[3-[6-(2-bicyclo[2.2.2]octanylamino)-5-fluoro-1,4-dihydropyrimidin-2-yl]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]methyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-2,2-dimethylbutanamide?

The InChIKey is UCMLBLGRDAXSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54F2N8O5/c1-24(2)35(49-40(55)41(3,4)13-15-56-16-14-52)39(54)46-21-34(53)47-29-11-7-26(8-12-29)22-51-23-31(30-18-28(42)19-45-38(30)51)36-44-20-32(43)37(50-36)48-33-17-25-5-9-27(33)10-6-25/h7-8,11-12,18-19,23-25,27,33,35,48,52H,5-6,9-10,13-17,20-22H2,1-4H3,(H,44,50)(H,46,54)(H,47,53)(H,49,55).

What are the key properties of N-[1-[[2-[4-[[3-[6-(2-bicyclo[2.2.2]octanylamino)-5-fluoro-1,4-dihydropyrimidin-2-yl]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]methyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-2,2-dimethylbutanamide?

N-[1-[[2-[4-[[3-[6-(2-bicyclo[2.2.2]octanylamino)-5-fluoro-1,4-dihydropyrimidin-2-yl]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]methyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-2,2-dimethylbutanamide has a molecular weight of 776.93 g/mol, XLogP of 4.50, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[2-[4-[[3-[6-(2-bicyclo[2.2.2]octanylamino)-5-fluoro-1,4-dihydropyrimidin-2-yl]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]methyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-2,2-dimethylbutanamide is sourced from PubChem (CID 167449449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).