1-[5-[4-[3-[1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]propyl]piperidine-1-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione

C₅₀H₅₈ClF₃N₈O₅ — CID 174207721

About 1-[5-[4-[3-[1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]propyl]piperidine-1-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione

1-[5-[4-[3-[1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]propyl]piperidine-1-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione (PubChem CID 174207721) has the molecular formula C₅₀H₅₈ClF₃N₈O₅ and a molecular weight of 943.51 g/mol. Its IUPAC name is 1-[5-[4-[3-[1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]propyl]piperidine-1-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-[4-[3-[1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]propyl]piperidine-1-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione
• PubChem CID: 174207721
• Molecular Formula: C₅₀H₅₈ClF₃N₈O₅
• Molecular Weight: 943.51 g/mol
• Exact Mass: 942.42
• IUPAC Name: 1-[5-[4-[3-[1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]propyl]piperidine-1-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCC(C(=O)N2CCC(CCCC3CCN(C(=O)c4ccc(Cl)c(-n5ccc(=O)[nH]c5=O)c4)CC3)CC2)CC1
• InChI: InChI=1S/C50H58ClF3N8O5/c1-29(36-23-37(50(52,53)54)26-38(55)24-36)56-46-40-27-39(44(67-3)28-42(40)57-30(2)58-46)33-7-9-34(10-8-33)47(64)60-18-13-31(14-19-60)5-4-6-32-15-20-61(21-16-32)48(65)35-11-12-41(51)43(25-35)62-22-17-45(63)59-49(62)66/h11-12,17,22-29,31-34H,4-10,13-16,18-21,55H2,1-3H3,(H,56,57,58)(H,59,63,66)/t29-,33?,34?/m1/s1
• InChIKey: CWSMVGPOUDBBHW-KZZSTRQFSA-N
• XLogP: 9.45
• TPSA: 168.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.51
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[3-[1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]propyl]piperidine-1-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione?

The IUPAC name of 1-[5-[4-[3-[1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]propyl]piperidine-1-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione (CID 174207721) is 1-[5-[4-[3-[1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]propyl]piperidine-1-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[5-[4-[3-[1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]propyl]piperidine-1-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[5-[4-[3-[1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]propyl]piperidine-1-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione is COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCC(C(=O)N2CCC(CCCC3CCN(C(=O)c4ccc(Cl)c(-n5ccc(=O)[nH]c5=O)c4)CC3)CC2)CC1.

What is the InChIKey of 1-[5-[4-[3-[1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]propyl]piperidine-1-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione?

The InChIKey is CWSMVGPOUDBBHW-KZZSTRQFSA-N. The full InChI is InChI=1S/C50H58ClF3N8O5/c1-29(36-23-37(50(52,53)54)26-38(55)24-36)56-46-40-27-39(44(67-3)28-42(40)57-30(2)58-46)33-7-9-34(10-8-33)47(64)60-18-13-31(14-19-60)5-4-6-32-15-20-61(21-16-32)48(65)35-11-12-41(51)43(25-35)62-22-17-45(63)59-49(62)66/h11-12,17,22-29,31-34H,4-10,13-16,18-21,55H2,1-3H3,(H,56,57,58)(H,59,63,66)/t29-,33?,34?/m1/s1.

What are the key properties of 1-[5-[4-[3-[1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]propyl]piperidine-1-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione?

1-[5-[4-[3-[1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]propyl]piperidine-1-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione has a molecular weight of 943.51 g/mol, XLogP of 9.45, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[3-[1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperidin-4-yl]propyl]piperidine-1-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 174207721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174207721 — identifiers, structure, computed properties (public domain)

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