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

C22H26F2N4OS — CID 172582333

IUPAC5-[2-[(4,4-difluorocyclohexyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol
SMILESC/N=C/c1cc(-c2ccc3cc(CC4CCC(F)(F)CC4)sc3n2)cnc1N.CO
InChIInChI=1S/C21H22F2N4S.CH4O/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;1-2/h2-3,9-13H,4-8H2,1H3,(H2,24,26);2H,1H3/b25-11+;
InChIKeyDHCPJTAJLADEEI-ZRASAZTRSA-N
MW432.54 g/mol
LogP4.97
Rot. Bonds4

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

5-[2-[(4,4-difluorocyclohexyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol (PubChem CID 172582333) has the molecular formula C22H26F2N4OS and a molecular weight of 432.54 g/mol. Its IUPAC name is 5-[2-[(4,4-difluorocyclohexyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol.

Molecular Properties

Compound Name5-[2-[(4,4-difluorocyclohexyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol
PubChem CID172582333
Molecular FormulaC22H26F2N4OS
Molecular Weight432.54 g/mol
Exact Mass432.18
IUPAC Name5-[2-[(4,4-difluorocyclohexyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol
SMILESC/N=C/c1cc(-c2ccc3cc(CC4CCC(F)(F)CC4)sc3n2)cnc1N.CO
InChIInChI=1S/C21H22F2N4S.CH4O/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;1-2/h2-3,9-13H,4-8H2,1H3,(H2,24,26);2H,1H3/b25-11+;
InChIKeyDHCPJTAJLADEEI-ZRASAZTRSA-N
XLogP4.97
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
3,5-Difluoro-4-[4-(4-fluoro-phenyl)-5-pyridin-4-yl-thiazol-2-yl]-pyridine-2,6-diamine
CID 44307283
6-Benzyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 71603088
6-Benzyl-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine
CID 71603089
6-(2-Methoxypyrimidin-5-yl)-4-pyridin-4-ylthieno[2,3-d]pyrimidine
CID 122178115
US11685744, Example 43
CID 164709733
N-methyl-6-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
CID 17543805
6-(2-methyl-3-pyridinyl)-N-(4-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 172439902
N-(4-cyclopropylphenyl)-6-(2-methyl-3-pyridinyl)thieno[2,3-d]pyrimidin-4-amine
CID 172442707
N-(4-ethylphenyl)-6-(2-methyl-3-pyridinyl)thieno[2,3-d]pyrimidin-4-amine
CID 172445915
N-(3-methylphenyl)-6-(2-methyl-3-pyridinyl)thieno[2,3-d]pyrimidin-4-amine
CID 172456397

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;methanol?
The IUPAC name of 5-[2-[(4,4-difluorocyclohexyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol (CID 172582333) is 5-[2-[(4,4-difluorocyclohexyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol.
What is the SMILES notation for 5-[2-[(4,4-difluorocyclohexyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol?
The canonical SMILES for 5-[2-[(4,4-difluorocyclohexyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol is C/N=C/c1cc(-c2ccc3cc(CC4CCC(F)(F)CC4)sc3n2)cnc1N.CO.
What is the InChIKey of 5-[2-[(4,4-difluorocyclohexyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol?
The InChIKey is DHCPJTAJLADEEI-ZRASAZTRSA-N. The full InChI is InChI=1S/C21H22F2N4S.CH4O/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;1-2/h2-3,9-13H,4-8H2,1H3,(H2,24,26);2H,1H3/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;methanol?
5-[2-[(4,4-difluorocyclohexyl)methyl]thieno[2,3-b]pyridin-6-yl]-3-(methyliminomethyl)pyridin-2-amine;methanol has a molecular weight of 432.54 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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;methanol is sourced from PubChem (CID 172582333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).