3-[4-[1-[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile

C₃₀H₃₈N₈O₂ — CID 50943929

About 3-[4-[1-[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile

3-[4-[1-[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile (PubChem CID 50943929) has the molecular formula C₃₀H₃₈N₈O₂ and a molecular weight of 542.69 g/mol. Its IUPAC name is 3-[4-[1-[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[4-[1-[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile
• PubChem CID: 50943929
• Molecular Formula: C₃₀H₃₈N₈O₂
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.31
• IUPAC Name: 3-[4-[1-[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile
• SMILES: N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(CN4CC[C@H](O)C4)CC3)n2)CC1
• InChI: InChI=1S/C30H38N8O2/c31-12-8-29(40)37-18-16-36(17-19-37)26-2-1-3-27-25(26)11-15-38(27)28-9-13-32-30(34-28)33-23-6-4-22(5-7-23)20-35-14-10-24(39)21-35/h1-3,9,11,13,15,22-24,39H,4-8,10,14,16-21H2,(H,32,33,34)/t22?,23?,24-/m0/s1
• InChIKey: HSKLQQAXYWFOHP-VHYCJAOWSA-N
• XLogP: 3.02
• TPSA: 113.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile?

The IUPAC name of 3-[4-[1-[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile (CID 50943929) is 3-[4-[1-[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-[4-[1-[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[4-[1-[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(CN4CC[C@H](O)C4)CC3)n2)CC1.

What is the InChIKey of 3-[4-[1-[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile?

The InChIKey is HSKLQQAXYWFOHP-VHYCJAOWSA-N. The full InChI is InChI=1S/C30H38N8O2/c31-12-8-29(40)37-18-16-36(17-19-37)26-2-1-3-27-25(26)11-15-38(27)28-9-13-32-30(34-28)33-23-6-4-22(5-7-23)20-35-14-10-24(39)21-35/h1-3,9,11,13,15,22-24,39H,4-8,10,14,16-21H2,(H,32,33,34)/t22?,23?,24-/m0/s1.

What are the key properties of 3-[4-[1-[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile?

3-[4-[1-[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile has a molecular weight of 542.69 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 50943929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 50943929 — identifiers, structure, computed properties (public domain)

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