3-[4-[1-hydroxy-1-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]inden-4-yl]piperazin-1-yl]-3-oxopropanenitrile

C31H39N7O3 — CID 140616871

About 3-[4-[1-hydroxy-1-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]inden-4-yl]piperazin-1-yl]-3-oxopropanenitrile

3-[4-[1-hydroxy-1-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]inden-4-yl]piperazin-1-yl]-3-oxopropanenitrile (PubChem CID 140616871) has the molecular formula C31H39N7O3 and a molecular weight of 557.70 g/mol. Its IUPAC name is 3-[4-[1-hydroxy-1-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]inden-4-yl]piperazin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[4-[1-hydroxy-1-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]inden-4-yl]piperazin-1-yl]-3-oxopropanenitrile
• PubChem CID: 140616871
• Molecular Formula: C31H39N7O3
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.31
• IUPAC Name: 3-[4-[1-hydroxy-1-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]inden-4-yl]piperazin-1-yl]-3-oxopropanenitrile
• SMILES: N#CCC(=O)N1CCN(c2cccc3c2C=CC3(O)c2ccnc(NC3CCC(CN4CC[C@@H](O)C4)CC3)n2)CC1
• InChI: InChI=1S/C31H39N7O3/c32-13-9-29(40)38-18-16-37(17-19-38)27-3-1-2-26-25(27)8-12-31(26,41)28-10-14-33-30(35-28)34-23-6-4-22(5-7-23)20-36-15-11-24(39)21-36/h1-3,8,10,12,14,22-24,39,41H,4-7,9,11,15-21H2,(H,33,34,35)/t22?,23?,24-,31?/m1/s1
• InChIKey: XWTVEHZFKHCQHE-JVODNUNESA-N
• XLogP: 2.34
• TPSA: 128.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[4-[1-hydroxy-1-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]inden-4-yl]piperazin-1-yl]-3-oxopropanenitrile (CID 140616871) is 3-[4-[1-hydroxy-1-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]inden-4-yl]piperazin-1-yl]-3-oxopropanenitrile.

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

The canonical SMILES for 3-[4-[1-hydroxy-1-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]inden-4-yl]piperazin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCN(c2cccc3c2C=CC3(O)c2ccnc(NC3CCC(CN4CC[C@@H](O)C4)CC3)n2)CC1.

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

The InChIKey is XWTVEHZFKHCQHE-JVODNUNESA-N. The full InChI is InChI=1S/C31H39N7O3/c32-13-9-29(40)38-18-16-37(17-19-38)27-3-1-2-26-25(27)8-12-31(26,41)28-10-14-33-30(35-28)34-23-6-4-22(5-7-23)20-36-15-11-24(39)21-36/h1-3,8,10,12,14,22-24,39,41H,4-7,9,11,15-21H2,(H,33,34,35)/t22?,23?,24-,31?/m1/s1.

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

3-[4-[1-hydroxy-1-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]inden-4-yl]piperazin-1-yl]-3-oxopropanenitrile has a molecular weight of 557.70 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-hydroxy-1-[2-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]inden-4-yl]piperazin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 140616871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).