(3S)-N-[2-cyano-3-[3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide

C46H48F2N12O8S — CID 166168144

About (3S)-N-[2-cyano-3-[3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide

(3S)-N-[2-cyano-3-[3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide (PubChem CID 166168144) has the molecular formula C46H48F2N12O8S and a molecular weight of 967.03 g/mol. Its IUPAC name is (3S)-N-[2-cyano-3-[3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: (3S)-N-[2-cyano-3-[3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide
• PubChem CID: 166168144
• Molecular Formula: C46H48F2N12O8S
• Molecular Weight: 967.03 g/mol
• Exact Mass: 966.34
• IUPAC Name: (3S)-N-[2-cyano-3-[3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide
• SMILES: CO[C@H]1CCN(S(=O)(=O)Nc2ccc(F)c(Oc3ccc4ncn(-c5cnc(N6CCN(C(=O)CN7CCC(c8ccc(N[C@H]9CCC(=O)NC9=O)cc8F)CC7)CC6)nc5)c(=O)c4c3)c2C#N)C1
• InChI: InChI=1S/C46H48F2N12O8S/c1-67-32-12-15-59(25-32)69(65,66)55-39-7-5-36(47)43(35(39)22-49)68-31-3-6-38-34(21-31)45(64)60(27-52-38)30-23-50-46(51-24-30)58-18-16-57(17-19-58)42(62)26-56-13-10-28(11-14-56)33-4-2-29(20-37(33)48)53-40-8-9-41(61)54-44(40)63/h2-7,20-21,23-24,27-28,32,40,53,55H,8-19,25-26H2,1H3,(H,54,61,63)/t32-,40-/m0/s1
• InChIKey: AGALVVKYXCBRHX-OUXKMDJLSA-N
• XLogP: 3.24
• TPSA: 237.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.03
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-cyano-3-[3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide?

The IUPAC name of (3S)-N-[2-cyano-3-[3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide (CID 166168144) is (3S)-N-[2-cyano-3-[3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide.

What is the SMILES notation for (3S)-N-[2-cyano-3-[3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide?

The canonical SMILES for (3S)-N-[2-cyano-3-[3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide is CO[C@H]1CCN(S(=O)(=O)Nc2ccc(F)c(Oc3ccc4ncn(-c5cnc(N6CCN(C(=O)CN7CCC(c8ccc(N[C@H]9CCC(=O)NC9=O)cc8F)CC7)CC6)nc5)c(=O)c4c3)c2C#N)C1.

What is the InChIKey of (3S)-N-[2-cyano-3-[3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide?

The InChIKey is AGALVVKYXCBRHX-OUXKMDJLSA-N. The full InChI is InChI=1S/C46H48F2N12O8S/c1-67-32-12-15-59(25-32)69(65,66)55-39-7-5-36(47)43(35(39)22-49)68-31-3-6-38-34(21-31)45(64)60(27-52-38)30-23-50-46(51-24-30)58-18-16-57(17-19-58)42(62)26-56-13-10-28(11-14-56)33-4-2-29(20-37(33)48)53-40-8-9-41(61)54-44(40)63/h2-7,20-21,23-24,27-28,32,40,53,55H,8-19,25-26H2,1H3,(H,54,61,63)/t32-,40-/m0/s1.

What are the key properties of (3S)-N-[2-cyano-3-[3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide?

(3S)-N-[2-cyano-3-[3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide has a molecular weight of 967.03 g/mol, XLogP of 3.24, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-cyano-3-[3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide is sourced from PubChem (CID 166168144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).