4-[[(2R)-1-methoxypropan-2-yl]amino]-2-[[8-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C23H24N8O3 — CID 155118998

About 4-[[(2R)-1-methoxypropan-2-yl]amino]-2-[[8-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-[[(2R)-1-methoxypropan-2-yl]amino]-2-[[8-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 155118998) has the molecular formula C23H24N8O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is 4-[[(2R)-1-methoxypropan-2-yl]amino]-2-[[8-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[[(2R)-1-methoxypropan-2-yl]amino]-2-[[8-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• PubChem CID: 155118998
• Molecular Formula: C23H24N8O3
• Molecular Weight: 460.50 g/mol
• Exact Mass: 460.20
• IUPAC Name: 4-[[(2R)-1-methoxypropan-2-yl]amino]-2-[[8-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• SMILES: COC[C@@H](C)Nc1nc(Nc2ccc(-c3cnn(C)c3)c3c2OCCO3)nc2[nH]cc(C#N)c12
• InChI: InChI=1S/C23H24N8O3/c1-13(12-32-3)27-22-18-14(8-24)9-25-21(18)29-23(30-22)28-17-5-4-16(15-10-26-31(2)11-15)19-20(17)34-7-6-33-19/h4-5,9-11,13H,6-7,12H2,1-3H3,(H3,25,27,28,29,30)/t13-/m1/s1
• InChIKey: ZCJBRKLEKXSGCW-CYBMUJFWSA-N
• XLogP: 3.19
• TPSA: 134.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.50
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-methoxypropan-2-yl]amino]-2-[[8-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[[(2R)-1-methoxypropan-2-yl]amino]-2-[[8-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 155118998) is 4-[[(2R)-1-methoxypropan-2-yl]amino]-2-[[8-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[[(2R)-1-methoxypropan-2-yl]amino]-2-[[8-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[[(2R)-1-methoxypropan-2-yl]amino]-2-[[8-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is COC[C@@H](C)Nc1nc(Nc2ccc(-c3cnn(C)c3)c3c2OCCO3)nc2[nH]cc(C#N)c12.

What is the InChIKey of 4-[[(2R)-1-methoxypropan-2-yl]amino]-2-[[8-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The InChIKey is ZCJBRKLEKXSGCW-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H24N8O3/c1-13(12-32-3)27-22-18-14(8-24)9-25-21(18)29-23(30-22)28-17-5-4-16(15-10-26-31(2)11-15)19-20(17)34-7-6-33-19/h4-5,9-11,13H,6-7,12H2,1-3H3,(H3,25,27,28,29,30)/t13-/m1/s1.

What are the key properties of 4-[[(2R)-1-methoxypropan-2-yl]amino]-2-[[8-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

4-[[(2R)-1-methoxypropan-2-yl]amino]-2-[[8-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 460.50 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-1-methoxypropan-2-yl]amino]-2-[[8-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155118998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).