5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[4-[2-[2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide

C40H61N9O10 — CID 170093933

About 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[4-[2-[2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide

5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[4-[2-[2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide (PubChem CID 170093933) has the molecular formula C40H61N9O10 and a molecular weight of 827.98 g/mol. Its IUPAC name is 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[4-[2-[2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide.

Molecular Properties

• Compound Name: 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[4-[2-[2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide
• PubChem CID: 170093933
• Molecular Formula: C40H61N9O10
• Molecular Weight: 827.98 g/mol
• Exact Mass: 827.45
• IUPAC Name: 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[4-[2-[2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide
• SMILES: COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3ccnc3c2C(N)=O)cc(OC)c1OCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C)C(C)(C)C
• InChI: InChI=1S/C40H61N9O10/c1-24-19-26(50)22-49(24)38(53)34(40(2,3)4)46-31(51)23-58-16-15-56-13-14-57-17-18-59-33-29(54-5)20-25(21-30(33)55-6)44-36-32(35(42)52)37-43-11-12-48(37)39(47-36)45-28-10-8-7-9-27(28)41/h11-12,20-21,24,26-28,34,44,50H,7-10,13-19,22-23,41H2,1-6H3,(H2,42,52)(H,45,47)(H,46,51)/t24-,26-,27-,28+,34-/m1/s1
• InChIKey: SUAAUSUQKXEANB-OFFHWCOJSA-N
• XLogP: 2.21
• TPSA: 248.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.98
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[4-[2-[2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide?

The IUPAC name of 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[4-[2-[2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide (CID 170093933) is 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[4-[2-[2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide.

What is the SMILES notation for 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[4-[2-[2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide?

The canonical SMILES for 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[4-[2-[2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide is COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3ccnc3c2C(N)=O)cc(OC)c1OCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C)C(C)(C)C.

What is the InChIKey of 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[4-[2-[2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide?

The InChIKey is SUAAUSUQKXEANB-OFFHWCOJSA-N. The full InChI is InChI=1S/C40H61N9O10/c1-24-19-26(50)22-49(24)38(53)34(40(2,3)4)46-31(51)23-58-16-15-56-13-14-57-17-18-59-33-29(54-5)20-25(21-30(33)55-6)44-36-32(35(42)52)37-43-11-12-48(37)39(47-36)45-28-10-8-7-9-27(28)41/h11-12,20-21,24,26-28,34,44,50H,7-10,13-19,22-23,41H2,1-6H3,(H2,42,52)(H,45,47)(H,46,51)/t24-,26-,27-,28+,34-/m1/s1.

What are the key properties of 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[4-[2-[2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide?

5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[4-[2-[2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide has a molecular weight of 827.98 g/mol, XLogP of 2.21, 21 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[4-[2-[2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide is sourced from PubChem (CID 170093933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).