[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone

C23H25ClF3N5O2 — CID 155686837

About [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 155686837) has the molecular formula C23H25ClF3N5O2 and a molecular weight of 495.93 g/mol. Its IUPAC name is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

• Compound Name: [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
• PubChem CID: 155686837
• Molecular Formula: C23H25ClF3N5O2
• Molecular Weight: 495.93 g/mol
• Exact Mass: 495.16
• IUPAC Name: [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
• SMILES: C[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)C1CC3CCC(C1)O3)C2)c1cc(N)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H25ClF3N5O2/c1-11(12-4-14(23(25,26)27)8-15(28)5-12)29-20-18-9-32(10-19(18)30-22(24)31-20)21(33)13-6-16-2-3-17(7-13)34-16/h4-5,8,11,13,16-17H,2-3,6-7,9-10,28H2,1H3,(H,29,30,31)/t11-,13?,16?,17?/m1/s1
• InChIKey: LXILXIVIGXYXJZ-QVZNVOKYSA-N
• XLogP: 4.70
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.93
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone?

The IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone (CID 155686837) is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone.

What is the SMILES notation for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone?

The canonical SMILES for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone is C[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)C1CC3CCC(C1)O3)C2)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-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone?

The InChIKey is LXILXIVIGXYXJZ-QVZNVOKYSA-N. The full InChI is InChI=1S/C23H25ClF3N5O2/c1-11(12-4-14(23(25,26)27)8-15(28)5-12)29-20-18-9-32(10-19(18)30-22(24)31-20)21(33)13-6-16-2-3-17(7-13)34-16/h4-5,8,11,13,16-17H,2-3,6-7,9-10,28H2,1H3,(H,29,30,31)/t11-,13?,16?,17?/m1/s1.

What are the key properties of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone?

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 495.93 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 155686837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).