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]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione

C52H62ClF3N10O5 — CID 174208207

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]-3,9-diazaspiro[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]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione (PubChem CID 174208207) has the molecular formula C52H62ClF3N10O5 and a molecular weight of 999.58 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]-3,9-diazaspiro[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]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione
• PubChem CID: 174208207
• Molecular Formula: C52H62ClF3N10O5
• Molecular Weight: 999.58 g/mol
• Exact Mass: 998.45
• 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]-3,9-diazaspiro[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(CCN3CCC4(CC3)CCN(C(=O)c3ccc(Cl)c(-n5ccc(=O)[nH]c5=O)c3)CC4)CC2)CC1
• InChI: InChI=1S/C52H62ClF3N10O5/c1-32(37-26-38(52(54,55)56)29-39(57)27-37)58-47-41-30-40(45(71-3)31-43(41)59-33(2)60-47)34-4-6-35(7-5-34)48(68)65-24-22-63(23-25-65)21-20-62-16-11-51(12-17-62)13-18-64(19-14-51)49(69)36-8-9-42(53)44(28-36)66-15-10-46(67)61-50(66)70/h8-10,15,26-32,34-35H,4-7,11-14,16-25,57H2,1-3H3,(H,58,59,60)(H,61,67,70)/t32-,34?,35?/m1/s1
• InChIKey: LWHCSILUPGWGJS-QXWJELBSSA-N
• XLogP: 7.65
• TPSA: 175.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.58
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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]-3,9-diazaspiro[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]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione (CID 174208207) 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]-3,9-diazaspiro[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]-3,9-diazaspiro[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]-3,9-diazaspiro[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(CCN3CCC4(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]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione?

The InChIKey is LWHCSILUPGWGJS-QXWJELBSSA-N. The full InChI is InChI=1S/C52H62ClF3N10O5/c1-32(37-26-38(52(54,55)56)29-39(57)27-37)58-47-41-30-40(45(71-3)31-43(41)59-33(2)60-47)34-4-6-35(7-5-34)48(68)65-24-22-63(23-25-65)21-20-62-16-11-51(12-17-62)13-18-64(19-14-51)49(69)36-8-9-42(53)44(28-36)66-15-10-46(67)61-50(66)70/h8-10,15,26-32,34-35H,4-7,11-14,16-25,57H2,1-3H3,(H,58,59,60)(H,61,67,70)/t32-,34?,35?/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]-3,9-diazaspiro[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]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione has a molecular weight of 999.58 g/mol, XLogP of 7.65, 11 rotatable bonds, 3 hydrogen bond donors, and 12 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]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 174208207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).