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

C20H20ClF4N5O2 — CID 155686876

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

[2-chloro-4-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (PubChem CID 155686876) has the molecular formula C20H20ClF4N5O2 and a molecular weight of 473.86 g/mol. Its IUPAC name is [2-chloro-4-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [2-chloro-4-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
• PubChem CID: 155686876
• Molecular Formula: C20H20ClF4N5O2
• Molecular Weight: 473.86 g/mol
• Exact Mass: 473.12
• IUPAC Name: [2-chloro-4-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
• SMILES: C[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)N1CCOCC1)C2)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C20H20ClF4N5O2/c1-11(12-6-13(20(23,24)25)8-14(22)7-12)26-17-15-9-30(10-16(15)27-18(21)28-17)19(31)29-2-4-32-5-3-29/h6-8,11H,2-5,9-10H2,1H3,(H,26,27,28)/t11-/m1/s1
• InChIKey: HSQTXHSRCVVFCZ-LLVKDONJSA-N
• XLogP: 4.23
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.86
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?

The IUPAC name of [2-chloro-4-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (CID 155686876) is [2-chloro-4-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.

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

The canonical SMILES for [2-chloro-4-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is C[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)N1CCOCC1)C2)c1cc(F)cc(C(F)(F)F)c1.

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

The InChIKey is HSQTXHSRCVVFCZ-LLVKDONJSA-N. The full InChI is InChI=1S/C20H20ClF4N5O2/c1-11(12-6-13(20(23,24)25)8-14(22)7-12)26-17-15-9-30(10-16(15)27-18(21)28-17)19(31)29-2-4-32-5-3-29/h6-8,11H,2-5,9-10H2,1H3,(H,26,27,28)/t11-/m1/s1.

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

[2-chloro-4-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone has a molecular weight of 473.86 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 155686876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).