3-[2-[2-[3-[[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide

C46H63ClN8O8 — CID 155163950

About 3-[2-[2-[3-[[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide

3-[2-[2-[3-[[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide (PubChem CID 155163950) has the molecular formula C46H63ClN8O8 and a molecular weight of 891.51 g/mol. Its IUPAC name is 3-[2-[2-[3-[[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[2-[3-[[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide
• PubChem CID: 155163950
• Molecular Formula: C46H63ClN8O8
• Molecular Weight: 891.51 g/mol
• Exact Mass: 890.45
• IUPAC Name: 3-[2-[2-[3-[[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide
• SMILES: COc1cc(N2CCC(N(C)C(=O)CCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C)C(C)(C)C)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
• InChI: InChI=1S/C46H63ClN8O8/c1-30-25-33(56)29-55(30)44(59)43(46(2,3)4)51-40(57)15-19-61-21-23-63-24-22-62-20-16-41(58)53(5)31-13-17-54(18-14-31)32-11-12-38(39(26-32)60-6)50-45-49-28-36(47)42(52-45)35-27-48-37-10-8-7-9-34(35)37/h7-12,26-28,30-31,33,43,48,56H,13-25,29H2,1-6H3,(H,51,57)(H,49,50,52)/t30-,33-,43-/m1/s1
• InChIKey: DDIMNVIPEVSPRA-MCHCGTMTSA-N
• XLogP: 5.80
• TPSA: 183.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.51
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[3-[[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide?

The IUPAC name of 3-[2-[2-[3-[[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide (CID 155163950) is 3-[2-[2-[3-[[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide.

What is the SMILES notation for 3-[2-[2-[3-[[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide?

The canonical SMILES for 3-[2-[2-[3-[[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide is COc1cc(N2CCC(N(C)C(=O)CCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C)C(C)(C)C)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1.

What is the InChIKey of 3-[2-[2-[3-[[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide?

The InChIKey is DDIMNVIPEVSPRA-MCHCGTMTSA-N. The full InChI is InChI=1S/C46H63ClN8O8/c1-30-25-33(56)29-55(30)44(59)43(46(2,3)4)51-40(57)15-19-61-21-23-63-24-22-62-20-16-41(58)53(5)31-13-17-54(18-14-31)32-11-12-38(39(26-32)60-6)50-45-49-28-36(47)42(52-45)35-27-48-37-10-8-7-9-34(35)37/h7-12,26-28,30-31,33,43,48,56H,13-25,29H2,1-6H3,(H,51,57)(H,49,50,52)/t30-,33-,43-/m1/s1.

What are the key properties of 3-[2-[2-[3-[[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide?

3-[2-[2-[3-[[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide has a molecular weight of 891.51 g/mol, XLogP of 5.80, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[3-[[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 155163950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).