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

C50H58F3N9O7 — CID 167194263

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

N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]-N-methylcyclohexane-1-carboxamide (PubChem CID 167194263) has the molecular formula C50H58F3N9O7 and a molecular weight of 954.06 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]-4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]-N-methylcyclohexane-1-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]-4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]-N-methylcyclohexane-1-carboxamide
• PubChem CID: 167194263
• Molecular Formula: C50H58F3N9O7
• Molecular Weight: 954.06 g/mol
• Exact Mass: 953.44
• IUPAC Name: N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]-N-methylcyclohexane-1-carboxamide
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OCC1(CN(C)C(=O)C2CCC(NC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)CC1
• InChI: InChI=1S/C50H58F3N9O7/c1-27(30-19-31(50(51,52)53)21-32(54)20-30)55-44-38-23-42(41(68-4)24-39(38)56-28(2)57-44)69-26-49(15-16-49)25-60(3)46(65)29-5-7-33(8-6-29)58-34-13-17-61(18-14-34)35-9-10-36-37(22-35)48(67)62(47(36)66)40-11-12-43(63)59-45(40)64/h9-10,19-24,27,29,33-34,40,58H,5-8,11-18,25-26,54H2,1-4H3,(H,55,56,57)(H,59,63,64)/t27-,29?,33?,40?/m1/s1
• InChIKey: VBINZDCPQHUGCU-UXPVIUIMSA-N
• XLogP: 6.56
• TPSA: 201.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.06
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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]-4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]-N-methylcyclohexane-1-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]-4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]-N-methylcyclohexane-1-carboxamide (CID 167194263) is N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]-N-methylcyclohexane-1-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]-4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]-N-methylcyclohexane-1-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]-4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]-N-methylcyclohexane-1-carboxamide is COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OCC1(CN(C)C(=O)C2CCC(NC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)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]-4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]-N-methylcyclohexane-1-carboxamide?

The InChIKey is VBINZDCPQHUGCU-UXPVIUIMSA-N. The full InChI is InChI=1S/C50H58F3N9O7/c1-27(30-19-31(50(51,52)53)21-32(54)20-30)55-44-38-23-42(41(68-4)24-39(38)56-28(2)57-44)69-26-49(15-16-49)25-60(3)46(65)29-5-7-33(8-6-29)58-34-13-17-61(18-14-34)35-9-10-36-37(22-35)48(67)62(47(36)66)40-11-12-43(63)59-45(40)64/h9-10,19-24,27,29,33-34,40,58H,5-8,11-18,25-26,54H2,1-4H3,(H,55,56,57)(H,59,63,64)/t27-,29?,33?,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]-4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]-N-methylcyclohexane-1-carboxamide?

N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]-N-methylcyclohexane-1-carboxamide has a molecular weight of 954.06 g/mol, XLogP of 6.56, 14 rotatable bonds, 4 hydrogen bond donors, and 13 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]-4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 167194263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).