N-[(3R,4S)-3-[3-(trideuteriomethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C₂₀H₂₀F₃N₅O₂ — CID 170661543

About N-[(3R,4S)-3-[3-(trideuteriomethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[(3R,4S)-3-[3-(trideuteriomethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 170661543) has the molecular formula C₂₀H₂₀F₃N₅O₂ and a molecular weight of 422.43 g/mol. Its IUPAC name is N-[(3R,4S)-3-[3-(trideuteriomethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(3R,4S)-3-[3-(trideuteriomethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 170661543
• Molecular Formula: C₂₀H₂₀F₃N₅O₂
• Molecular Weight: 422.43 g/mol
• Exact Mass: 422.18
• IUPAC Name: N-[(3R,4S)-3-[3-(trideuteriomethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: [2H]C([2H])([2H])OC1CN([C@H]2COc3ccccc3[C@@H]2Nc2ncnc3[nH]c(C(F)(F)F)cc23)C1
• InChI: InChI=1S/C20H20F3N5O2/c1-29-11-7-28(8-11)14-9-30-15-5-3-2-4-12(15)17(14)27-19-13-6-16(20(21,22)23)26-18(13)24-10-25-19/h2-6,10-11,14,17H,7-9H2,1H3,(H2,24,25,26,27)/t14-,17-/m0/s1/i1D3
• InChIKey: ISTDTGHVBUVSJS-NBTHHTISSA-N
• XLogP: 3.22
• TPSA: 75.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.43
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-[3-(trideuteriomethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[(3R,4S)-3-[3-(trideuteriomethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 170661543) is N-[(3R,4S)-3-[3-(trideuteriomethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[(3R,4S)-3-[3-(trideuteriomethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[(3R,4S)-3-[3-(trideuteriomethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is [2H]C([2H])([2H])OC1CN([C@H]2COc3ccccc3[C@@H]2Nc2ncnc3[nH]c(C(F)(F)F)cc23)C1.

What is the InChIKey of N-[(3R,4S)-3-[3-(trideuteriomethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is ISTDTGHVBUVSJS-NBTHHTISSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-29-11-7-28(8-11)14-9-30-15-5-3-2-4-12(15)17(14)27-19-13-6-16(20(21,22)23)26-18(13)24-10-25-19/h2-6,10-11,14,17H,7-9H2,1H3,(H2,24,25,26,27)/t14-,17-/m0/s1/i1D3.

What are the key properties of N-[(3R,4S)-3-[3-(trideuteriomethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

N-[(3R,4S)-3-[3-(trideuteriomethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 422.43 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-3-[3-(trideuteriomethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 170661543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170661543 — identifiers, structure, computed properties (public domain)

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