5-[[5-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile

C20H25N7O2 — CID 146047546

IUPAC5-[[5-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(O[C@H]2CCN(C)C2)ccc1C1CC(Nc2cnc(C#N)cn2)NN1
InChIInChI=1S/C20H25N7O2/c1-27-6-5-15(12-27)29-14-3-4-16(18(7-14)28-2)17-8-19(26-25-17)24-20-11-22-13(9-21)10-23-20/h3-4,7,10-11,15,17,19,25-26H,5-6,8,12H2,1-2H3,(H,23,24)/t15-,17?,19?/m0/s1
InChIKeyJBUSGJVONJEFEH-DMKPSLHHSA-N
MW395.47 g/mol
LogP1.42
Rot. Bonds6

About 5-[[5-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile

5-[[5-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 146047546) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 5-[[5-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID146047546
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name5-[[5-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(O[C@H]2CCN(C)C2)ccc1C1CC(Nc2cnc(C#N)cn2)NN1
InChIInChI=1S/C20H25N7O2/c1-27-6-5-15(12-27)29-14-3-4-16(18(7-14)28-2)17-8-19(26-25-17)24-20-11-22-13(9-21)10-23-20/h3-4,7,10-11,15,17,19,25-26H,5-6,8,12H2,1-2H3,(H,23,24)/t15-,17?,19?/m0/s1
InChIKeyJBUSGJVONJEFEH-DMKPSLHHSA-N
XLogP1.42
TPSA107.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile (CID 146047546) is 5-[[5-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile is COc1cc(O[C@H]2CCN(C)C2)ccc1C1CC(Nc2cnc(C#N)cn2)NN1.
What is the InChIKey of 5-[[5-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is JBUSGJVONJEFEH-DMKPSLHHSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-27-6-5-15(12-27)29-14-3-4-16(18(7-14)28-2)17-8-19(26-25-17)24-20-11-22-13(9-21)10-23-20/h3-4,7,10-11,15,17,19,25-26H,5-6,8,12H2,1-2H3,(H,23,24)/t15-,17?,19?/m0/s1.
What are the key properties of 5-[[5-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
5-[[5-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 395.47 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 146047546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).