4-[4-[[(1S)-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-2-methylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile

C24H25N7O2S — CID 171389882

About 4-[4-[[(1S)-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-2-methylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile

4-[4-[[(1S)-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-2-methylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile (PubChem CID 171389882) has the molecular formula C24H25N7O2S and a molecular weight of 475.58 g/mol. Its IUPAC name is 4-[4-[[(1S)-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-2-methylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[[(1S)-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-2-methylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile
• PubChem CID: 171389882
• Molecular Formula: C24H25N7O2S
• Molecular Weight: 475.58 g/mol
• Exact Mass: 475.18
• IUPAC Name: 4-[4-[[(1S)-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-2-methylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile
• SMILES: CC(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(C)c3C#N)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
• InChI: InChI=1S/C24H25N7O2S/c1-14(2)22(16-7-6-15-5-4-8-34(32,33)21(15)9-16)30-24-17-10-19(29-23(17)26-13-27-24)18-12-28-31(3)20(18)11-25/h6-7,9-10,12-14,22H,4-5,8H2,1-3H3,(H2,26,27,29,30)/t22-/m0/s1
• InChIKey: MYYOPRUFWDINOB-QFIPXVFZSA-N
• XLogP: 3.76
• TPSA: 129.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.58
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1S)-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-2-methylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile?

The IUPAC name of 4-[4-[[(1S)-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-2-methylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile (CID 171389882) is 4-[4-[[(1S)-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-2-methylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile.

What is the SMILES notation for 4-[4-[[(1S)-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-2-methylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile?

The canonical SMILES for 4-[4-[[(1S)-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-2-methylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile is CC(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(C)c3C#N)cc12)c1ccc2c(c1)S(=O)(=O)CCC2.

What is the InChIKey of 4-[4-[[(1S)-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-2-methylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile?

The InChIKey is MYYOPRUFWDINOB-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25N7O2S/c1-14(2)22(16-7-6-15-5-4-8-34(32,33)21(15)9-16)30-24-17-10-19(29-23(17)26-13-27-24)18-12-28-31(3)20(18)11-25/h6-7,9-10,12-14,22H,4-5,8H2,1-3H3,(H2,26,27,29,30)/t22-/m0/s1.

What are the key properties of 4-[4-[[(1S)-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-2-methylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile?

4-[4-[[(1S)-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-2-methylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile has a molecular weight of 475.58 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(1S)-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-2-methylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile is sourced from PubChem (CID 171389882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).