(3R)-N-[2-cyano-3-[3-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

C47H46F2N12O9S — CID 174233348

About (3R)-N-[2-cyano-3-[3-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[2-cyano-3-[3-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 174233348) has the molecular formula C47H46F2N12O9S and a molecular weight of 993.02 g/mol. Its IUPAC name is (3R)-N-[2-cyano-3-[3-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: (3R)-N-[2-cyano-3-[3-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 174233348
• Molecular Formula: C47H46F2N12O9S
• Molecular Weight: 993.02 g/mol
• Exact Mass: 992.32
• IUPAC Name: (3R)-N-[2-cyano-3-[3-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: COc1cc(N2CCN(CC3CCN(c4ncc(-n5cnc6ccc(Oc7c(F)ccc(NS(=O)(=O)N8CC[C@@H](F)C8)c7C#N)cc6c5=O)cn4)CC3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C47H46F2N12O9S/c1-69-39-19-29(18-33-41(39)46(66)61(45(33)65)38-6-7-40(62)54-43(38)63)57-16-14-56(15-17-57)24-27-8-11-58(12-9-27)47-51-22-30(23-52-47)60-26-53-36-4-2-31(20-32(36)44(60)64)70-42-34(21-50)37(5-3-35(42)49)55-71(67,68)59-13-10-28(48)25-59/h2-5,18-20,22-23,26-28,38,55H,6-17,24-25H2,1H3,(H,54,62,63)/t28-,38?/m1/s1
• InChIKey: YNZMWRRASNSWGZ-GOGSRFGOSA-N
• XLogP: 3.13
• TPSA: 245.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.02
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-cyano-3-[3-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of (3R)-N-[2-cyano-3-[3-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 174233348) is (3R)-N-[2-cyano-3-[3-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

What is the SMILES notation for (3R)-N-[2-cyano-3-[3-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The canonical SMILES for (3R)-N-[2-cyano-3-[3-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is COc1cc(N2CCN(CC3CCN(c4ncc(-n5cnc6ccc(Oc7c(F)ccc(NS(=O)(=O)N8CC[C@@H](F)C8)c7C#N)cc6c5=O)cn4)CC3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of (3R)-N-[2-cyano-3-[3-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is YNZMWRRASNSWGZ-GOGSRFGOSA-N. The full InChI is InChI=1S/C47H46F2N12O9S/c1-69-39-19-29(18-33-41(39)46(66)61(45(33)65)38-6-7-40(62)54-43(38)63)57-16-14-56(15-17-57)24-27-8-11-58(12-9-27)47-51-22-30(23-52-47)60-26-53-36-4-2-31(20-32(36)44(60)64)70-42-34(21-50)37(5-3-35(42)49)55-71(67,68)59-13-10-28(48)25-59/h2-5,18-20,22-23,26-28,38,55H,6-17,24-25H2,1H3,(H,54,62,63)/t28-,38?/m1/s1.

What are the key properties of (3R)-N-[2-cyano-3-[3-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

(3R)-N-[2-cyano-3-[3-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 993.02 g/mol, XLogP of 3.13, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2-cyano-3-[3-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 174233348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).