[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-yl)methanone

C25H27ClF3N5O3 — CID 155687375

About [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-yl)methanone

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-yl)methanone (PubChem CID 155687375) has the molecular formula C25H27ClF3N5O3 and a molecular weight of 537.97 g/mol. Its IUPAC name is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-yl)methanone.

Molecular Properties

• Compound Name: [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-yl)methanone
• PubChem CID: 155687375
• Molecular Formula: C25H27ClF3N5O3
• Molecular Weight: 537.97 g/mol
• Exact Mass: 537.18
• IUPAC Name: [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-yl)methanone
• SMILES: C[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)C13CC(C)(C1)OC31COC1)CC2)c1cc(N)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H27ClF3N5O3/c1-13(14-5-15(25(27,28)29)7-16(30)6-14)31-19-17-8-34(4-3-18(17)32-21(26)33-19)20(35)23-9-22(2,10-23)37-24(23)11-36-12-24/h5-7,13H,3-4,8-12,30H2,1-2H3,(H,31,32,33)/t13-,22?,23?/m1/s1
• InChIKey: OVDPUABCWXIHJY-GRPGWVIGSA-N
• XLogP: 4.13
• TPSA: 102.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.97
LogP ≤ 5	4.13
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 [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-yl)methanone?

The IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-yl)methanone (CID 155687375) is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-yl)methanone.

What is the SMILES notation for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-yl)methanone?

The canonical SMILES for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-yl)methanone is C[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)C13CC(C)(C1)OC31COC1)CC2)c1cc(N)cc(C(F)(F)F)c1.

What is the InChIKey of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-yl)methanone?

The InChIKey is OVDPUABCWXIHJY-GRPGWVIGSA-N. The full InChI is InChI=1S/C25H27ClF3N5O3/c1-13(14-5-15(25(27,28)29)7-16(30)6-14)31-19-17-8-34(4-3-18(17)32-21(26)33-19)20(35)23-9-22(2,10-23)37-24(23)11-36-12-24/h5-7,13H,3-4,8-12,30H2,1-2H3,(H,31,32,33)/t13-,22?,23?/m1/s1.

What are the key properties of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-yl)methanone?

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-yl)methanone has a molecular weight of 537.97 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methylspiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-yl)methanone is sourced from PubChem (CID 155687375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).