N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]-N-methylpiperidine-4-carboxamide

C50H57F3N10O7 — CID 167194256

About N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]-N-methylpiperidine-4-carboxamide

N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]-N-methylpiperidine-4-carboxamide (PubChem CID 167194256) has the molecular formula C50H57F3N10O7 and a molecular weight of 967.06 g/mol. Its IUPAC name is N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]-N-methylpiperidine-4-carboxamide
• PubChem CID: 167194256
• Molecular Formula: C50H57F3N10O7
• Molecular Weight: 967.06 g/mol
• Exact Mass: 966.44
• IUPAC Name: N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]-N-methylpiperidine-4-carboxamide
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OCC1(CN(C)C(=O)C2CCN(C3CN(C4CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)C3)CC2)CC1
• InChI: InChI=1S/C50H57F3N10O7/c1-27(30-15-31(50(51,52)53)17-32(54)16-30)55-44-38-19-42(41(69-4)20-39(38)56-28(2)57-44)70-26-49(11-12-49)25-59(3)46(66)29-9-13-60(14-10-29)34-21-62(22-34)35-23-61(24-35)33-5-6-36-37(18-33)48(68)63(47(36)67)40-7-8-43(64)58-45(40)65/h5-6,15-20,27,29,34-35,40H,7-14,21-26,54H2,1-4H3,(H,55,56,57)(H,58,64,65)/t27-,40?/m1/s1
• InChIKey: CJECPZBVGKVADQ-SBQKCOLHSA-N
• XLogP: 5.02
• TPSA: 195.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.06
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]-N-methylpiperidine-4-carboxamide?

The IUPAC name of N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]-N-methylpiperidine-4-carboxamide (CID 167194256) is N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]-N-methylpiperidine-4-carboxamide.

What is the SMILES notation for N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]-N-methylpiperidine-4-carboxamide?

The canonical SMILES for N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]-N-methylpiperidine-4-carboxamide is COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OCC1(CN(C)C(=O)C2CCN(C3CN(C4CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)C3)CC2)CC1.

What is the InChIKey of N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]-N-methylpiperidine-4-carboxamide?

The InChIKey is CJECPZBVGKVADQ-SBQKCOLHSA-N. The full InChI is InChI=1S/C50H57F3N10O7/c1-27(30-15-31(50(51,52)53)17-32(54)16-30)55-44-38-19-42(41(69-4)20-39(38)56-28(2)57-44)70-26-49(11-12-49)25-59(3)46(66)29-9-13-60(14-10-29)34-21-62(22-34)35-23-61(24-35)33-5-6-36-37(18-33)48(68)63(47(36)67)40-7-8-43(64)58-45(40)65/h5-6,15-20,27,29,34-35,40H,7-14,21-26,54H2,1-4H3,(H,55,56,57)(H,58,64,65)/t27-,40?/m1/s1.

What are the key properties of N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]-N-methylpiperidine-4-carboxamide?

N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]-N-methylpiperidine-4-carboxamide has a molecular weight of 967.06 g/mol, XLogP of 5.02, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 167194256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).