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

C22H25ClF3N5O2 — CID 155687220

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

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-hydroxycyclohexyl)methanone (PubChem CID 155687220) has the molecular formula C22H25ClF3N5O2 and a molecular weight of 483.92 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]-(4-hydroxycyclohexyl)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]-(4-hydroxycyclohexyl)methanone
• PubChem CID: 155687220
• Molecular Formula: C22H25ClF3N5O2
• Molecular Weight: 483.92 g/mol
• Exact Mass: 483.16
• IUPAC Name: [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-hydroxycyclohexyl)methanone
• SMILES: C[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)C1CCC(O)CC1)C2)c1cc(N)cc(C(F)(F)F)c1
• InChI: InChI=1S/C22H25ClF3N5O2/c1-11(13-6-14(22(24,25)26)8-15(27)7-13)28-19-17-9-31(10-18(17)29-21(23)30-19)20(33)12-2-4-16(32)5-3-12/h6-8,11-12,16,32H,2-5,9-10,27H2,1H3,(H,28,29,30)/t11-,12?,16?/m1/s1
• InChIKey: QLPOTXZYHVKDAG-OPGSHWCFSA-N
• XLogP: 4.30
• TPSA: 104.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.92
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
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]-(4-hydroxycyclohexyl)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]-(4-hydroxycyclohexyl)methanone (CID 155687220) is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-hydroxycyclohexyl)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]-(4-hydroxycyclohexyl)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]-(4-hydroxycyclohexyl)methanone is C[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)C1CCC(O)CC1)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]-(4-hydroxycyclohexyl)methanone?

The InChIKey is QLPOTXZYHVKDAG-OPGSHWCFSA-N. The full InChI is InChI=1S/C22H25ClF3N5O2/c1-11(13-6-14(22(24,25)26)8-15(27)7-13)28-19-17-9-31(10-18(17)29-21(23)30-19)20(33)12-2-4-16(32)5-3-12/h6-8,11-12,16,32H,2-5,9-10,27H2,1H3,(H,28,29,30)/t11-,12?,16?/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]-(4-hydroxycyclohexyl)methanone?

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-hydroxycyclohexyl)methanone has a molecular weight of 483.92 g/mol, XLogP of 4.30, 4 rotatable bonds, 3 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]-(4-hydroxycyclohexyl)methanone is sourced from PubChem (CID 155687220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).