2-[amino(quinolin-6-ylmethyl)amino]-6-[3-(methylsulfanylamino)phenyl]pyridin-3-amine

C22H22N6S — CID 155149925

IUPAC2-[amino(quinolin-6-ylmethyl)amino]-6-[3-(methylsulfanylamino)phenyl]pyridin-3-amine
SMILESCSNc1cccc(-c2ccc(N)c(N(N)Cc3ccc4ncccc4c3)n2)c1
InChIInChI=1S/C22H22N6S/c1-29-27-18-6-2-4-17(13-18)21-10-8-19(23)22(26-21)28(24)14-15-7-9-20-16(12-15)5-3-11-25-20/h2-13,27H,14,23-24H2,1H3
InChIKeyLLNGMVSOCTXANB-UHFFFAOYSA-N
MW402.53 g/mol
LogP4.45
Rot. Bonds6

About 2-[amino(quinolin-6-ylmethyl)amino]-6-[3-(methylsulfanylamino)phenyl]pyridin-3-amine

2-[amino(quinolin-6-ylmethyl)amino]-6-[3-(methylsulfanylamino)phenyl]pyridin-3-amine (PubChem CID 155149925) has the molecular formula C22H22N6S and a molecular weight of 402.53 g/mol. Its IUPAC name is 2-[amino(quinolin-6-ylmethyl)amino]-6-[3-(methylsulfanylamino)phenyl]pyridin-3-amine.

Molecular Properties

Compound Name2-[amino(quinolin-6-ylmethyl)amino]-6-[3-(methylsulfanylamino)phenyl]pyridin-3-amine
PubChem CID155149925
Molecular FormulaC22H22N6S
Molecular Weight402.53 g/mol
Exact Mass402.16
IUPAC Name2-[amino(quinolin-6-ylmethyl)amino]-6-[3-(methylsulfanylamino)phenyl]pyridin-3-amine
SMILESCSNc1cccc(-c2ccc(N)c(N(N)Cc3ccc4ncccc4c3)n2)c1
InChIInChI=1S/C22H22N6S/c1-29-27-18-6-2-4-17(13-18)21-10-8-19(23)22(26-21)28(24)14-15-7-9-20-16(12-15)5-3-11-25-20/h2-13,27H,14,23-24H2,1H3
InChIKeyLLNGMVSOCTXANB-UHFFFAOYSA-N
XLogP4.45
TPSA93.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

4-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]-2-pyridinyl]-N-(oxan-4-yl)benzamide
CID 139324782
2-[amino(quinolin-6-ylmethyl)amino]-6-pyrazol-1-ylpyridin-3-amine
CID 139321591
6-(4-ethenyl-3-methylphenyl)-2-N-(quinolin-6-ylmethyl)pyridine-2,3-diamine
CID 155372052
4-[[methyl(quinolin-6-ylmethyl)amino]methyl]aniline
CID 43458332
1-[methyl(quinolin-6-ylmethyl)amino]propan-2-ol
CID 62335047
2-[4-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]pyrazol-1-yl]-N-oxopropanamide;ethane
CID 143578639
2-chloro-N-methyl-N-(quinolin-6-ylmethyl)propan-1-amine
CID 63387914
3-N-ethyl-3-N-(quinolin-6-ylmethyl)benzene-1,3-diamine
CID 63229505
4-methyl-2-(quinolin-6-ylmethylsulfanyl)aniline
CID 79142489
2-methyl-3-[methyl(quinolin-6-ylmethyl)amino]propanoic acid
CID 55007348
3-[amino(quinolin-6-ylmethyl)amino]-5-[3-fluoro-4-[methyl-(3-methylcyclopentyl)phosphanyl]phenyl]pyrazin-2-amine
CID 175621659
6-(4-ethenyl-3-fluorophenyl)-2-N-(quinolin-6-ylmethyl)pyridine-2,3-diamine
CID 155372035

Frequently Asked Questions

What is the IUPAC name of 2-[amino(quinolin-6-ylmethyl)amino]-6-[3-(methylsulfanylamino)phenyl]pyridin-3-amine?
The IUPAC name of 2-[amino(quinolin-6-ylmethyl)amino]-6-[3-(methylsulfanylamino)phenyl]pyridin-3-amine (CID 155149925) is 2-[amino(quinolin-6-ylmethyl)amino]-6-[3-(methylsulfanylamino)phenyl]pyridin-3-amine.
What is the SMILES notation for 2-[amino(quinolin-6-ylmethyl)amino]-6-[3-(methylsulfanylamino)phenyl]pyridin-3-amine?
The canonical SMILES for 2-[amino(quinolin-6-ylmethyl)amino]-6-[3-(methylsulfanylamino)phenyl]pyridin-3-amine is CSNc1cccc(-c2ccc(N)c(N(N)Cc3ccc4ncccc4c3)n2)c1.
What is the InChIKey of 2-[amino(quinolin-6-ylmethyl)amino]-6-[3-(methylsulfanylamino)phenyl]pyridin-3-amine?
The InChIKey is LLNGMVSOCTXANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6S/c1-29-27-18-6-2-4-17(13-18)21-10-8-19(23)22(26-21)28(24)14-15-7-9-20-16(12-15)5-3-11-25-20/h2-13,27H,14,23-24H2,1H3.
What are the key properties of 2-[amino(quinolin-6-ylmethyl)amino]-6-[3-(methylsulfanylamino)phenyl]pyridin-3-amine?
2-[amino(quinolin-6-ylmethyl)amino]-6-[3-(methylsulfanylamino)phenyl]pyridin-3-amine has a molecular weight of 402.53 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(quinolin-6-ylmethyl)amino]-6-[3-(methylsulfanylamino)phenyl]pyridin-3-amine is sourced from PubChem (CID 155149925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).