2-[7-[(2S,5R)-4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile

C26H31N7OS — CID 178184867

IUPAC2-[7-[(2S,5R)-4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile
SMILESCC[C@H]1CN([C@H](C)c2ccc3scnc3c2)[C@H](CC)CN1c1cc(=O)n(C)c2cc(CC#N)nn12
InChIInChI=1S/C26H31N7OS/c1-5-20-15-32(25-13-26(34)30(4)24-12-19(9-10-27)29-33(24)25)21(6-2)14-31(20)17(3)18-7-8-23-22(11-18)28-16-35-23/h7-8,11-13,16-17,20-21H,5-6,9,14-15H2,1-4H3/t17-,20-,21+/m1/s1
InChIKeyYCPZGZVJSHXRAB-UIFIKXQLSA-N
MW489.65 g/mol
LogP4.15
Rot. Bonds6

About 2-[7-[(2S,5R)-4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile

2-[7-[(2S,5R)-4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile (PubChem CID 178184867) has the molecular formula C26H31N7OS and a molecular weight of 489.65 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2S,5R)-4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile
PubChem CID178184867
Molecular FormulaC26H31N7OS
Molecular Weight489.65 g/mol
Exact Mass489.23
IUPAC Name2-[7-[(2S,5R)-4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile
SMILESCC[C@H]1CN([C@H](C)c2ccc3scnc3c2)[C@H](CC)CN1c1cc(=O)n(C)c2cc(CC#N)nn12
InChIInChI=1S/C26H31N7OS/c1-5-20-15-32(25-13-26(34)30(4)24-12-19(9-10-27)29-33(24)25)21(6-2)14-31(20)17(3)18-7-8-23-22(11-18)28-16-35-23/h7-8,11-13,16-17,20-21H,5-6,9,14-15H2,1-4H3/t17-,20-,21+/m1/s1
InChIKeyYCPZGZVJSHXRAB-UIFIKXQLSA-N
XLogP4.15
TPSA82.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5R)-4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[(2S,5R)-4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile (CID 178184867) is 2-[7-[(2S,5R)-4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-[(2S,5R)-4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[(2S,5R)-4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile is CC[C@H]1CN([C@H](C)c2ccc3scnc3c2)[C@H](CC)CN1c1cc(=O)n(C)c2cc(CC#N)nn12.
What is the InChIKey of 2-[7-[(2S,5R)-4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile?
The InChIKey is YCPZGZVJSHXRAB-UIFIKXQLSA-N. The full InChI is InChI=1S/C26H31N7OS/c1-5-20-15-32(25-13-26(34)30(4)24-12-19(9-10-27)29-33(24)25)21(6-2)14-31(20)17(3)18-7-8-23-22(11-18)28-16-35-23/h7-8,11-13,16-17,20-21H,5-6,9,14-15H2,1-4H3/t17-,20-,21+/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile?
2-[7-[(2S,5R)-4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile has a molecular weight of 489.65 g/mol, XLogP of 4.15, 6 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-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile is sourced from PubChem (CID 178184867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).