[7-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-(dimethylamino)indolizin-5-yl] formate

C29H27F3N6O2 — CID 175415644

About [7-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-(dimethylamino)indolizin-5-yl] formate

[7-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-(dimethylamino)indolizin-5-yl] formate (PubChem CID 175415644) has the molecular formula C29H27F3N6O2 and a molecular weight of 548.57 g/mol. Its IUPAC name is [7-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-(dimethylamino)indolizin-5-yl] formate.

Molecular Properties

• Compound Name: [7-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-(dimethylamino)indolizin-5-yl] formate
• PubChem CID: 175415644
• Molecular Formula: C29H27F3N6O2
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.21
• IUPAC Name: [7-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-(dimethylamino)indolizin-5-yl] formate
• SMILES: Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(-c3cc(OC=O)n4cc(N(C)C)cc4c3)ccc2n1
• InChI: InChI=1S/C29H27F3N6O2/c1-16(19-7-21(29(30,31)32)12-22(33)8-19)34-28-25-10-18(5-6-26(25)35-17(2)36-28)20-9-23-13-24(37(3)4)14-38(23)27(11-20)40-15-39/h5-16H,33H2,1-4H3,(H,34,35,36)/t16-/m1/s1
• InChIKey: SKBVDUBMUHMHLT-MRXNPFEDSA-N
• XLogP: 6.23
• TPSA: 97.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-(dimethylamino)indolizin-5-yl] formate?

The IUPAC name of [7-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-(dimethylamino)indolizin-5-yl] formate (CID 175415644) is [7-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-(dimethylamino)indolizin-5-yl] formate.

What is the SMILES notation for [7-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-(dimethylamino)indolizin-5-yl] formate?

The canonical SMILES for [7-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-(dimethylamino)indolizin-5-yl] formate is Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(-c3cc(OC=O)n4cc(N(C)C)cc4c3)ccc2n1.

What is the InChIKey of [7-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-(dimethylamino)indolizin-5-yl] formate?

The InChIKey is SKBVDUBMUHMHLT-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H27F3N6O2/c1-16(19-7-21(29(30,31)32)12-22(33)8-19)34-28-25-10-18(5-6-26(25)35-17(2)36-28)20-9-23-13-24(37(3)4)14-38(23)27(11-20)40-15-39/h5-16H,33H2,1-4H3,(H,34,35,36)/t16-/m1/s1.

What are the key properties of [7-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-(dimethylamino)indolizin-5-yl] formate?

[7-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-(dimethylamino)indolizin-5-yl] formate has a molecular weight of 548.57 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-(dimethylamino)indolizin-5-yl] formate is sourced from PubChem (CID 175415644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).