8-[4-amino-3-[amino(methyl)amino]phenyl]-N-ethylsulfanyl-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine

C17H23N5OS — CID 138726325

IUPAC8-[4-amino-3-[amino(methyl)amino]phenyl]-N-ethylsulfanyl-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine
SMILESCCSNC1COCc2c(-c3ccc(N)c(N(C)N)c3)cncc21
InChIInChI=1S/C17H23N5OS/c1-3-24-21-16-10-23-9-14-12(7-20-8-13(14)16)11-4-5-15(18)17(6-11)22(2)19/h4-8,16,21H,3,9-10,18-19H2,1-2H3
InChIKeyWWJVHNUUCBEMBV-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.47
Rot. Bonds5

About 8-[4-amino-3-[amino(methyl)amino]phenyl]-N-ethylsulfanyl-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine

8-[4-amino-3-[amino(methyl)amino]phenyl]-N-ethylsulfanyl-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine (PubChem CID 138726325) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 8-[4-amino-3-[amino(methyl)amino]phenyl]-N-ethylsulfanyl-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine.

Molecular Properties

Compound Name8-[4-amino-3-[amino(methyl)amino]phenyl]-N-ethylsulfanyl-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine
PubChem CID138726325
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name8-[4-amino-3-[amino(methyl)amino]phenyl]-N-ethylsulfanyl-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine
SMILESCCSNC1COCc2c(-c3ccc(N)c(N(C)N)c3)cncc21
InChIInChI=1S/C17H23N5OS/c1-3-24-21-16-10-23-9-14-12(7-20-8-13(14)16)11-4-5-15(18)17(6-11)22(2)19/h4-8,16,21H,3,9-10,18-19H2,1-2H3
InChIKeyWWJVHNUUCBEMBV-UHFFFAOYSA-N
XLogP2.47
TPSA89.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-amino-3-[amino(methyl)amino]phenyl]-N-ethylsulfanyl-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine?
The IUPAC name of 8-[4-amino-3-[amino(methyl)amino]phenyl]-N-ethylsulfanyl-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine (CID 138726325) is 8-[4-amino-3-[amino(methyl)amino]phenyl]-N-ethylsulfanyl-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine.
What is the SMILES notation for 8-[4-amino-3-[amino(methyl)amino]phenyl]-N-ethylsulfanyl-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine?
The canonical SMILES for 8-[4-amino-3-[amino(methyl)amino]phenyl]-N-ethylsulfanyl-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine is CCSNC1COCc2c(-c3ccc(N)c(N(C)N)c3)cncc21.
What is the InChIKey of 8-[4-amino-3-[amino(methyl)amino]phenyl]-N-ethylsulfanyl-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine?
The InChIKey is WWJVHNUUCBEMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-3-24-21-16-10-23-9-14-12(7-20-8-13(14)16)11-4-5-15(18)17(6-11)22(2)19/h4-8,16,21H,3,9-10,18-19H2,1-2H3.
What are the key properties of 8-[4-amino-3-[amino(methyl)amino]phenyl]-N-ethylsulfanyl-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine?
8-[4-amino-3-[amino(methyl)amino]phenyl]-N-ethylsulfanyl-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine has a molecular weight of 345.47 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-amino-3-[amino(methyl)amino]phenyl]-N-ethylsulfanyl-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine is sourced from PubChem (CID 138726325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).