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

IUPAC3-[4-[1-[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(CN4CC[C@H](O)C4)CC3)n2)CC1
InChIInChI=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
InChIKeyHSKLQQAXYWFOHP-VHYCJAOWSA-N
MW542.69 g/mol
LogP3.02
Rot. Bonds7

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 Name3-[4-[1-[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile
PubChem CID50943929
Molecular FormulaC30H38N8O2
Molecular Weight542.69 g/mol
Exact Mass542.31
IUPAC Name3-[4-[1-[2-[[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(CN4CC[C@H](O)C4)CC3)n2)CC1
InChIInChI=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
InChIKeyHSKLQQAXYWFOHP-VHYCJAOWSA-N
XLogP3.02
TPSA113.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.69
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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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).