(3S,4R)-4-[4-[[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]oxy-3-methyloxolan-3-ol

C19H26N6O4 — CID 175834673

About (3S,4R)-4-[4-[[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]oxy-3-methyloxolan-3-ol

(3S,4R)-4-[4-[[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]oxy-3-methyloxolan-3-ol (PubChem CID 175834673) has the molecular formula C19H26N6O4 and a molecular weight of 405.47 g/mol. Its IUPAC name is (3S,4R)-4-[4-[[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]oxy-3-methyloxolan-3-ol.

Molecular Properties

• Compound Name: (3S,4R)-4-[4-[[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]oxy-3-methyloxolan-3-ol
• PubChem CID: 175834673
• Molecular Formula: C19H26N6O4
• Molecular Weight: 405.47 g/mol
• Exact Mass: 405.22
• IUPAC Name: (3S,4R)-4-[4-[[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]oxy-3-methyloxolan-3-ol
• SMILES: [2H]C([2H])([2H])n1cc(Nc2ncc3ccn([C@@H](C)COC)c3n2)c(O[C@@H]2COC[C@]2(C)O)n1
• InChI: InChI=1S/C19H26N6O4/c1-12(9-27-4)25-6-5-13-7-20-18(22-16(13)25)21-14-8-24(3)23-17(14)29-15-10-28-11-19(15,2)26/h5-8,12,15,26H,9-11H2,1-4H3,(H,20,21,22)/t12-,15+,19-/m0/s1/i3D3
• InChIKey: XOFGKJYYFLVZQZ-MQKCIFNISA-N
• XLogP: 1.64
• TPSA: 108.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.47
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[4-[[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]oxy-3-methyloxolan-3-ol?

The IUPAC name of (3S,4R)-4-[4-[[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]oxy-3-methyloxolan-3-ol (CID 175834673) is (3S,4R)-4-[4-[[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]oxy-3-methyloxolan-3-ol.

What is the SMILES notation for (3S,4R)-4-[4-[[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]oxy-3-methyloxolan-3-ol?

The canonical SMILES for (3S,4R)-4-[4-[[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]oxy-3-methyloxolan-3-ol is [2H]C([2H])([2H])n1cc(Nc2ncc3ccn([C@@H](C)COC)c3n2)c(O[C@@H]2COC[C@]2(C)O)n1.

What is the InChIKey of (3S,4R)-4-[4-[[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]oxy-3-methyloxolan-3-ol?

The InChIKey is XOFGKJYYFLVZQZ-MQKCIFNISA-N. The full InChI is InChI=1S/C19H26N6O4/c1-12(9-27-4)25-6-5-13-7-20-18(22-16(13)25)21-14-8-24(3)23-17(14)29-15-10-28-11-19(15,2)26/h5-8,12,15,26H,9-11H2,1-4H3,(H,20,21,22)/t12-,15+,19-/m0/s1/i3D3.

What are the key properties of (3S,4R)-4-[4-[[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]oxy-3-methyloxolan-3-ol?

(3S,4R)-4-[4-[[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]oxy-3-methyloxolan-3-ol has a molecular weight of 405.47 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-[4-[[7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]oxy-3-methyloxolan-3-ol is sourced from PubChem (CID 175834673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).