2-[7-[(2S,5R)-4-[(1S)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile

C26H34N8O — CID 178185283

IUPAC2-[7-[(2S,5R)-4-[(1S)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile
SMILESCC[C@H]1CN([C@@H](C)c2ccc(C3CC3)nc2)[C@H](CC)CN1c1nc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C26H34N8O/c1-5-20-15-34(25-24-23(31(4)26(35)29-25)16-32(30-24)12-11-27)21(6-2)14-33(20)17(3)19-9-10-22(28-13-19)18-7-8-18/h9-10,13,16-18,20-21H,5-8,12,14-15H2,1-4H3/t17-,20+,21-/m0/s1
InChIKeyRDCAMBIGNCNWBZ-WMQCIHAUSA-N
MW474.61 g/mol
LogP3.37
Rot. Bonds7

About 2-[7-[(2S,5R)-4-[(1S)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile

2-[7-[(2S,5R)-4-[(1S)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile (PubChem CID 178185283) has the molecular formula C26H34N8O and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-4-[(1S)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2S,5R)-4-[(1S)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile
PubChem CID178185283
Molecular FormulaC26H34N8O
Molecular Weight474.61 g/mol
Exact Mass474.29
IUPAC Name2-[7-[(2S,5R)-4-[(1S)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile
SMILESCC[C@H]1CN([C@@H](C)c2ccc(C3CC3)nc2)[C@H](CC)CN1c1nc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C26H34N8O/c1-5-20-15-34(25-24-23(31(4)26(35)29-25)16-32(30-24)12-11-27)21(6-2)14-33(20)17(3)19-9-10-22(28-13-19)18-7-8-18/h9-10,13,16-18,20-21H,5-8,12,14-15H2,1-4H3/t17-,20+,21-/m0/s1
InChIKeyRDCAMBIGNCNWBZ-WMQCIHAUSA-N
XLogP3.37
TPSA95.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[7-[(2S,5R)-4-[(1S)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5R)-4-[(1S)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[(2S,5R)-4-[(1S)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile (CID 178185283) is 2-[7-[(2S,5R)-4-[(1S)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-[(2S,5R)-4-[(1S)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[(2S,5R)-4-[(1S)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile is CC[C@H]1CN([C@@H](C)c2ccc(C3CC3)nc2)[C@H](CC)CN1c1nc(=O)n(C)c2cn(CC#N)nc12.
What is the InChIKey of 2-[7-[(2S,5R)-4-[(1S)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile?
The InChIKey is RDCAMBIGNCNWBZ-WMQCIHAUSA-N. The full InChI is InChI=1S/C26H34N8O/c1-5-20-15-34(25-24-23(31(4)26(35)29-25)16-32(30-24)12-11-27)21(6-2)14-33(20)17(3)19-9-10-22(28-13-19)18-7-8-18/h9-10,13,16-18,20-21H,5-8,12,14-15H2,1-4H3/t17-,20+,21-/m0/s1.
What are the key properties of 2-[7-[(2S,5R)-4-[(1S)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile?
2-[7-[(2S,5R)-4-[(1S)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile has a molecular weight of 474.61 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S,5R)-4-[(1S)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-d]pyrimidin-2-yl]acetonitrile is sourced from PubChem (CID 178185283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).