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

C21H24ClF3N6O2 — CID 155686794

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

(3-aminooxan-3-yl)-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone (PubChem CID 155686794) has the molecular formula C21H24ClF3N6O2 and a molecular weight of 484.91 g/mol. Its IUPAC name is (3-aminooxan-3-yl)-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone.

Molecular Properties

• Compound Name: (3-aminooxan-3-yl)-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
• PubChem CID: 155686794
• Molecular Formula: C21H24ClF3N6O2
• Molecular Weight: 484.91 g/mol
• Exact Mass: 484.16
• IUPAC Name: (3-aminooxan-3-yl)-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
• SMILES: C[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)C1(N)CCCOC1)C2)c1cc(N)cc(C(F)(F)F)c1
• InChI: InChI=1S/C21H24ClF3N6O2/c1-11(12-5-13(21(23,24)25)7-14(26)6-12)28-17-15-8-31(9-16(15)29-19(22)30-17)18(32)20(27)3-2-4-33-10-20/h5-7,11H,2-4,8-10,26-27H2,1H3,(H,28,29,30)/t11-,20?/m1/s1
• InChIKey: DHQFDFGSVGRSDI-UAPALYRASA-N
• XLogP: 3.25
• TPSA: 119.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.91
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
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 (3-aminooxan-3-yl)-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone?

The IUPAC name of (3-aminooxan-3-yl)-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone (CID 155686794) is (3-aminooxan-3-yl)-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone.

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

The canonical SMILES for (3-aminooxan-3-yl)-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone is C[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)C1(N)CCCOC1)C2)c1cc(N)cc(C(F)(F)F)c1.

What is the InChIKey of (3-aminooxan-3-yl)-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone?

The InChIKey is DHQFDFGSVGRSDI-UAPALYRASA-N. The full InChI is InChI=1S/C21H24ClF3N6O2/c1-11(12-5-13(21(23,24)25)7-14(26)6-12)28-17-15-8-31(9-16(15)29-19(22)30-17)18(32)20(27)3-2-4-33-10-20/h5-7,11H,2-4,8-10,26-27H2,1H3,(H,28,29,30)/t11-,20?/m1/s1.

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

(3-aminooxan-3-yl)-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone has a molecular weight of 484.91 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-aminooxan-3-yl)-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 155686794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).