3-amino-6-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]pyridine-2-carbonitrile

C12H6Cl2N6S — CID 103468626

IUPAC3-amino-6-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]pyridine-2-carbonitrile
SMILESN#Cc1nc(Nc2c(Cl)cc(Cl)c3c2N=S=N3)ccc1N
InChIInChI=1S/C12H6Cl2N6S/c13-5-3-6(14)11-12(20-21-19-11)10(5)18-9-2-1-7(16)8(4-15)17-9/h1-3H,16H2,(H,17,18)
InChIKeyCXCDTBPWEVDXGS-UHFFFAOYSA-N
MW337.20 g/mol
LogP4.31
Rot. Bonds2

About 3-amino-6-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]pyridine-2-carbonitrile

3-amino-6-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]pyridine-2-carbonitrile (PubChem CID 103468626) has the molecular formula C12H6Cl2N6S and a molecular weight of 337.20 g/mol. Its IUPAC name is 3-amino-6-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-amino-6-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]pyridine-2-carbonitrile
PubChem CID103468626
Molecular FormulaC12H6Cl2N6S
Molecular Weight337.20 g/mol
Exact Mass335.98
IUPAC Name3-amino-6-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]pyridine-2-carbonitrile
SMILESN#Cc1nc(Nc2c(Cl)cc(Cl)c3c2N=S=N3)ccc1N
InChIInChI=1S/C12H6Cl2N6S/c13-5-3-6(14)11-12(20-21-19-11)10(5)18-9-2-1-7(16)8(4-15)17-9/h1-3H,16H2,(H,17,18)
InChIKeyCXCDTBPWEVDXGS-UHFFFAOYSA-N
XLogP4.31
TPSA99.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-amino-6-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]pyridine-2-carbonitrile?
The IUPAC name of 3-amino-6-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]pyridine-2-carbonitrile (CID 103468626) is 3-amino-6-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]pyridine-2-carbonitrile.
What is the SMILES notation for 3-amino-6-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]pyridine-2-carbonitrile?
The canonical SMILES for 3-amino-6-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]pyridine-2-carbonitrile is N#Cc1nc(Nc2c(Cl)cc(Cl)c3c2N=S=N3)ccc1N.
What is the InChIKey of 3-amino-6-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]pyridine-2-carbonitrile?
The InChIKey is CXCDTBPWEVDXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2N6S/c13-5-3-6(14)11-12(20-21-19-11)10(5)18-9-2-1-7(16)8(4-15)17-9/h1-3H,16H2,(H,17,18).
What are the key properties of 3-amino-6-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]pyridine-2-carbonitrile?
3-amino-6-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]pyridine-2-carbonitrile has a molecular weight of 337.20 g/mol, XLogP of 4.31, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]pyridine-2-carbonitrile is sourced from PubChem (CID 103468626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).