1-[5-[9-[2-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione

C53H63ClF3N9O5 — CID 174208579

About 1-[5-[9-[2-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione

1-[5-[9-[2-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione (PubChem CID 174208579) has the molecular formula C53H63ClF3N9O5 and a molecular weight of 998.59 g/mol. Its IUPAC name is 1-[5-[9-[2-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-[9-[2-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione
• PubChem CID: 174208579
• Molecular Formula: C53H63ClF3N9O5
• Molecular Weight: 998.59 g/mol
• Exact Mass: 997.46
• IUPAC Name: 1-[5-[9-[2-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-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)N2CCN(CCC3CCC4(CC3)CCN(C(=O)c3ccc(Cl)c(-n5ccc(=O)[nH]c5=O)c3)CC4)CC2)CC1
• InChI: InChI=1S/C53H63ClF3N9O5/c1-32(38-26-39(53(55,56)57)29-40(58)27-38)59-48-42-30-41(46(71-3)31-44(42)60-33(2)61-48)35-4-6-36(7-5-35)49(68)65-24-22-63(23-25-65)18-12-34-10-14-52(15-11-34)16-20-64(21-17-52)50(69)37-8-9-43(54)45(28-37)66-19-13-47(67)62-51(66)70/h8-9,13,19,26-32,34-36H,4-7,10-12,14-18,20-25,58H2,1-3H3,(H,59,60,61)(H,62,67,70)/t32-,35?,36?/m1/s1
• InChIKey: IETPPGNIOXWTJD-DNMOBYMISA-N
• XLogP: 9.13
• TPSA: 171.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.59
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[9-[2-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione?

The IUPAC name of 1-[5-[9-[2-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione (CID 174208579) is 1-[5-[9-[2-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[5-[9-[2-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[5-[9-[2-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-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)N2CCN(CCC3CCC4(CC3)CCN(C(=O)c3ccc(Cl)c(-n5ccc(=O)[nH]c5=O)c3)CC4)CC2)CC1.

What is the InChIKey of 1-[5-[9-[2-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione?

The InChIKey is IETPPGNIOXWTJD-DNMOBYMISA-N. The full InChI is InChI=1S/C53H63ClF3N9O5/c1-32(38-26-39(53(55,56)57)29-40(58)27-38)59-48-42-30-41(46(71-3)31-44(42)60-33(2)61-48)35-4-6-36(7-5-35)49(68)65-24-22-63(23-25-65)18-12-34-10-14-52(15-11-34)16-20-64(21-17-52)50(69)37-8-9-43(54)45(28-37)66-19-13-47(67)62-51(66)70/h8-9,13,19,26-32,34-36H,4-7,10-12,14-18,20-25,58H2,1-3H3,(H,59,60,61)(H,62,67,70)/t32-,35?,36?/m1/s1.

What are the key properties of 1-[5-[9-[2-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione?

1-[5-[9-[2-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione has a molecular weight of 998.59 g/mol, XLogP of 9.13, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[9-[2-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 174208579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).