5-[[5-[4-(benzylamino)-2,6-dimethoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile

C23H25N7O2 — CID 146047505

IUPAC5-[[5-[4-(benzylamino)-2,6-dimethoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(NCc2ccccc2)cc(OC)c1C1CC(Nc2cnc(C#N)cn2)NN1
InChIInChI=1S/C23H25N7O2/c1-31-19-8-16(25-12-15-6-4-3-5-7-15)9-20(32-2)23(19)18-10-21(30-29-18)28-22-14-26-17(11-24)13-27-22/h3-9,13-14,18,21,25,29-30H,10,12H2,1-2H3,(H,27,28)
InChIKeyYBIWRGRRCALVDW-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.95
Rot. Bonds8

About 5-[[5-[4-(benzylamino)-2,6-dimethoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile

5-[[5-[4-(benzylamino)-2,6-dimethoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 146047505) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 5-[[5-[4-(benzylamino)-2,6-dimethoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-[4-(benzylamino)-2,6-dimethoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID146047505
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name5-[[5-[4-(benzylamino)-2,6-dimethoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(NCc2ccccc2)cc(OC)c1C1CC(Nc2cnc(C#N)cn2)NN1
InChIInChI=1S/C23H25N7O2/c1-31-19-8-16(25-12-15-6-4-3-5-7-15)9-20(32-2)23(19)18-10-21(30-29-18)28-22-14-26-17(11-24)13-27-22/h3-9,13-14,18,21,25,29-30H,10,12H2,1-2H3,(H,27,28)
InChIKeyYBIWRGRRCALVDW-UHFFFAOYSA-N
XLogP2.95
TPSA116.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-[[5-[4-(benzylamino)-2,6-dimethoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile with MolForge

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Related Compounds

Prexasertib
CID 46700756
Chk1-IN-5
CID 130299459
Nat2-IN-1
CID 11515868
US10010547, Example 6
CID 146047510
US10010547, Example 7
CID 146047511
US10010547, Example 8
CID 146047512
US10010547, Example 64
CID 146047568
US10010547, Example 76
CID 146047580
US10010547, Example 85
CID 146047589
US10010547, Example 86
CID 146047590
US10010547, Example 116
CID 146047620
US10010547, Example 136
CID 146047638

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-(benzylamino)-2,6-dimethoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-[4-(benzylamino)-2,6-dimethoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile (CID 146047505) is 5-[[5-[4-(benzylamino)-2,6-dimethoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-[4-(benzylamino)-2,6-dimethoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-[4-(benzylamino)-2,6-dimethoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile is COc1cc(NCc2ccccc2)cc(OC)c1C1CC(Nc2cnc(C#N)cn2)NN1.
What is the InChIKey of 5-[[5-[4-(benzylamino)-2,6-dimethoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is YBIWRGRRCALVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-31-19-8-16(25-12-15-6-4-3-5-7-15)9-20(32-2)23(19)18-10-21(30-29-18)28-22-14-26-17(11-24)13-27-22/h3-9,13-14,18,21,25,29-30H,10,12H2,1-2H3,(H,27,28).
What are the key properties of 5-[[5-[4-(benzylamino)-2,6-dimethoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
5-[[5-[4-(benzylamino)-2,6-dimethoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 431.50 g/mol, XLogP of 2.95, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[4-(benzylamino)-2,6-dimethoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 146047505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).