N-[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]-2,8,8-trimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-9H-furo[2,3-h]quinazolin-4-amine

C27H31F2N5O2 — CID 175752741

About N-[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]-2,8,8-trimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-9H-furo[2,3-h]quinazolin-4-amine

N-[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]-2,8,8-trimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-9H-furo[2,3-h]quinazolin-4-amine (PubChem CID 175752741) has the molecular formula C27H31F2N5O2 and a molecular weight of 495.57 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]-2,8,8-trimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-9H-furo[2,3-h]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]-2,8,8-trimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-9H-furo[2,3-h]quinazolin-4-amine
• PubChem CID: 175752741
• Molecular Formula: C27H31F2N5O2
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.24
• IUPAC Name: N-[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]-2,8,8-trimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-9H-furo[2,3-h]quinazolin-4-amine
• SMILES: Cc1nc(N[C@H](C)c2cc(N)cc(C(F)F)c2)c2cc(N3CC4(COC4)C3)c3c(c2n1)CC(C)(C)O3
• InChI: InChI=1S/C27H31F2N5O2/c1-14(16-5-17(24(28)29)7-18(30)6-16)31-25-19-8-21(34-10-27(11-34)12-35-13-27)23-20(9-26(3,4)36-23)22(19)32-15(2)33-25/h5-8,14,24H,9-13,30H2,1-4H3,(H,31,32,33)/t14-/m1/s1
• InChIKey: UFLYCZATHMCYKK-CQSZACIVSA-N
• XLogP: 5.18
• TPSA: 85.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]-2,8,8-trimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-9H-furo[2,3-h]quinazolin-4-amine?

The IUPAC name of N-[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]-2,8,8-trimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-9H-furo[2,3-h]quinazolin-4-amine (CID 175752741) is N-[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]-2,8,8-trimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-9H-furo[2,3-h]quinazolin-4-amine.

What is the SMILES notation for N-[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]-2,8,8-trimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-9H-furo[2,3-h]quinazolin-4-amine?

The canonical SMILES for N-[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]-2,8,8-trimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-9H-furo[2,3-h]quinazolin-4-amine is Cc1nc(N[C@H](C)c2cc(N)cc(C(F)F)c2)c2cc(N3CC4(COC4)C3)c3c(c2n1)CC(C)(C)O3.

What is the InChIKey of N-[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]-2,8,8-trimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-9H-furo[2,3-h]quinazolin-4-amine?

The InChIKey is UFLYCZATHMCYKK-CQSZACIVSA-N. The full InChI is InChI=1S/C27H31F2N5O2/c1-14(16-5-17(24(28)29)7-18(30)6-16)31-25-19-8-21(34-10-27(11-34)12-35-13-27)23-20(9-26(3,4)36-23)22(19)32-15(2)33-25/h5-8,14,24H,9-13,30H2,1-4H3,(H,31,32,33)/t14-/m1/s1.

What are the key properties of N-[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]-2,8,8-trimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-9H-furo[2,3-h]quinazolin-4-amine?

N-[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]-2,8,8-trimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-9H-furo[2,3-h]quinazolin-4-amine has a molecular weight of 495.57 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]-2,8,8-trimethyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-9H-furo[2,3-h]quinazolin-4-amine is sourced from PubChem (CID 175752741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).