1-[3-chloro-5-[4-[4-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea

C53H56Cl2FN9O7 — CID 166148652

About 1-[3-chloro-5-[4-[4-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea

1-[3-chloro-5-[4-[4-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea (PubChem CID 166148652) has the molecular formula C53H56Cl2FN9O7 and a molecular weight of 1020.99 g/mol. Its IUPAC name is 1-[3-chloro-5-[4-[4-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[3-chloro-5-[4-[4-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
• PubChem CID: 166148652
• Molecular Formula: C53H56Cl2FN9O7
• Molecular Weight: 1020.99 g/mol
• Exact Mass: 1019.37
• IUPAC Name: 1-[3-chloro-5-[4-[4-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
• SMILES: CC(C)(CCNc1nc(N2CCNCC2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1)OCCC(C)(C)Oc1cc(Cl)cc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1
• InChI: InChI=1S/C53H56Cl2FN9O7/c1-52(2,13-15-58-50-62-46-40(47(63-50)64-18-16-57-17-19-64)27-41(55)44(45(46)56)39-26-35(66)22-31-7-5-6-8-37(31)39)71-20-14-53(3,4)72-36-24-33(54)23-34(25-36)60-51(70)59-28-30-9-10-38-32(21-30)29-65(49(38)69)42-11-12-43(67)61-48(42)68/h5-10,21-27,42,57,66H,11-20,28-29H2,1-4H3,(H,58,62,63)(H2,59,60,70)(H,61,67,68)
• InChIKey: OUILAEOCZHJATD-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 199.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1020.99
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[4-[4-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?

The IUPAC name of 1-[3-chloro-5-[4-[4-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea (CID 166148652) is 1-[3-chloro-5-[4-[4-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea.

What is the SMILES notation for 1-[3-chloro-5-[4-[4-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?

The canonical SMILES for 1-[3-chloro-5-[4-[4-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea is CC(C)(CCNc1nc(N2CCNCC2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1)OCCC(C)(C)Oc1cc(Cl)cc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1.

What is the InChIKey of 1-[3-chloro-5-[4-[4-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?

The InChIKey is OUILAEOCZHJATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56Cl2FN9O7/c1-52(2,13-15-58-50-62-46-40(47(63-50)64-18-16-57-17-19-64)27-41(55)44(45(46)56)39-26-35(66)22-31-7-5-6-8-37(31)39)71-20-14-53(3,4)72-36-24-33(54)23-34(25-36)60-51(70)59-28-30-9-10-38-32(21-30)29-65(49(38)69)42-11-12-43(67)61-48(42)68/h5-10,21-27,42,57,66H,11-20,28-29H2,1-4H3,(H,58,62,63)(H2,59,60,70)(H,61,67,68).

What are the key properties of 1-[3-chloro-5-[4-[4-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?

1-[3-chloro-5-[4-[4-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea has a molecular weight of 1020.99 g/mol, XLogP of 8.94, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-[4-[4-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea is sourced from PubChem (CID 166148652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).