5-[2-[(4,4-difluorocyclohexyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine

C21H22F2N4S — CID 172582334

IUPAC5-[2-[(4,4-difluorocyclohexyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine
SMILESC/N=C/c1cc(-c2ccc3cc(CC4CCC(F)(F)CC4)sc3n2)cnc1N
InChIInChI=1S/C21H22F2N4S/c1-25-11-16-9-15(12-26-19(16)24)18-3-2-14-10-17(28-20(14)27-18)8-13-4-6-21(22,23)7-5-13/h2-3,9-13H,4-8H2,1H3,(H2,24,26)/b25-11+
InChIKeyJDRFDGKSVDEQFK-OPEKNORGSA-N
MW400.50 g/mol
LogP5.36
Rot. Bonds4

About 5-[2-[(4,4-difluorocyclohexyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine

5-[2-[(4,4-difluorocyclohexyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine (PubChem CID 172582334) has the molecular formula C21H22F2N4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 5-[2-[(4,4-difluorocyclohexyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[2-[(4,4-difluorocyclohexyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine
PubChem CID172582334
Molecular FormulaC21H22F2N4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name5-[2-[(4,4-difluorocyclohexyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine
SMILESC/N=C/c1cc(-c2ccc3cc(CC4CCC(F)(F)CC4)sc3n2)cnc1N
InChIInChI=1S/C21H22F2N4S/c1-25-11-16-9-15(12-26-19(16)24)18-3-2-14-10-17(28-20(14)27-18)8-13-4-6-21(22,23)7-5-13/h2-3,9-13H,4-8H2,1H3,(H2,24,26)/b25-11+
InChIKeyJDRFDGKSVDEQFK-OPEKNORGSA-N
XLogP5.36
TPSA64.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-Benzothiazol-2-yl)pyridin-2-amine
CID 4868360
12-Phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 25190906
4-(4-Fluorophenyl)-2-(1-methylpiperidin-4-yl)-5-(2-(1-(S)-Phenylethyl)amino-4-pyridinyl)thiazole
CID 10390073
N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
CID 941960
N-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 2823823
2,7-dimethyl-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4875066
N4-[3-(dimethylamino)propyl]-N2-methyl-6-[6-(trifluoromethyl)-3-pyridyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 76328816
4-[2-Ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine
CID 9857349
6-Benzyl-2-pyrimidin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 45274225
6-Benzyl-2-pyrazin-2-yl-thieno[2,3-d]pyrimidin-4-ylamine
CID 45274324
6-Benzyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
CID 45275716
6-[6-(Trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-amine
CID 122184474

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4,4-difluorocyclohexyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine?
The IUPAC name of 5-[2-[(4,4-difluorocyclohexyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine (CID 172582334) is 5-[2-[(4,4-difluorocyclohexyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine.
What is the SMILES notation for 5-[2-[(4,4-difluorocyclohexyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine?
The canonical SMILES for 5-[2-[(4,4-difluorocyclohexyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine is C/N=C/c1cc(-c2ccc3cc(CC4CCC(F)(F)CC4)sc3n2)cnc1N.
What is the InChIKey of 5-[2-[(4,4-difluorocyclohexyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine?
The InChIKey is JDRFDGKSVDEQFK-OPEKNORGSA-N. The full InChI is InChI=1S/C21H22F2N4S/c1-25-11-16-9-15(12-26-19(16)24)18-3-2-14-10-17(28-20(14)27-18)8-13-4-6-21(22,23)7-5-13/h2-3,9-13H,4-8H2,1H3,(H2,24,26)/b25-11+.
What are the key properties of 5-[2-[(4,4-difluorocyclohexyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine?
5-[2-[(4,4-difluorocyclohexyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine has a molecular weight of 400.50 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4,4-difluorocyclohexyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine is sourced from PubChem (CID 172582334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).