(3R)-N-[2-[[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carboxamide

C45H50ClN11O8S — CID 167027006

About (3R)-N-[2-[[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carboxamide

(3R)-N-[2-[[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carboxamide (PubChem CID 167027006) has the molecular formula C45H50ClN11O8S and a molecular weight of 940.48 g/mol. Its IUPAC name is (3R)-N-[2-[[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[2-[[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carboxamide
• PubChem CID: 167027006
• Molecular Formula: C45H50ClN11O8S
• Molecular Weight: 940.48 g/mol
• Exact Mass: 939.33
• IUPAC Name: (3R)-N-[2-[[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carboxamide
• SMILES: COc1cc(N2CCC(NCCNC(=O)[C@@H]3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc3c2N(S(C)(=O)=O)CC3)n1
• InChI: InChI=1S/C45H50ClN11O8S/c1-65-37-23-30(7-9-34(37)51-45-49-24-33(46)40(53-45)50-35-5-3-4-26-13-21-56(39(26)35)66(2,63)64)54-19-14-28(15-20-54)47-16-17-48-41(59)27-12-18-55(25-27)29-6-8-31-32(22-29)44(62)57(43(31)61)36-10-11-38(58)52-42(36)60/h3-9,22-24,27-28,36,47H,10-21,25H2,1-2H3,(H,48,59)(H,52,58,60)(H2,49,50,51,53)/t27-,36?/m1/s1
• InChIKey: QDOPZKCWLYMSHJ-YEBNLHQGSA-N
• XLogP: 3.55
• TPSA: 227.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.48
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-[2-[[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carboxamide (CID 167027006) is (3R)-N-[2-[[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[2-[[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-[2-[[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carboxamide is COc1cc(N2CCC(NCCNC(=O)[C@@H]3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc3c2N(S(C)(=O)=O)CC3)n1.

What is the InChIKey of (3R)-N-[2-[[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carboxamide?

The InChIKey is QDOPZKCWLYMSHJ-YEBNLHQGSA-N. The full InChI is InChI=1S/C45H50ClN11O8S/c1-65-37-23-30(7-9-34(37)51-45-49-24-33(46)40(53-45)50-35-5-3-4-26-13-21-56(39(26)35)66(2,63)64)54-19-14-28(15-20-54)47-16-17-48-41(59)27-12-18-55(25-27)29-6-8-31-32(22-29)44(62)57(43(31)61)36-10-11-38(58)52-42(36)60/h3-9,22-24,27-28,36,47H,10-21,25H2,1-2H3,(H,48,59)(H,52,58,60)(H2,49,50,51,53)/t27-,36?/m1/s1.

What are the key properties of (3R)-N-[2-[[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carboxamide?

(3R)-N-[2-[[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 940.48 g/mol, XLogP of 3.55, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2-[[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 167027006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).