[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(4,4-difluorocyclohexyl)methanol

C21H22F2N4OS — CID 172582341

IUPAC[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(4,4-difluorocyclohexyl)methanol
SMILESC/N=C/c1cc(-c2ccc3cc(C(O)C4CCC(F)(F)CC4)sc3n2)cnc1N
InChIInChI=1S/C21H22F2N4OS/c1-25-10-15-8-14(11-26-19(15)24)16-3-2-13-9-17(29-20(13)27-16)18(28)12-4-6-21(22,23)7-5-12/h2-3,8-12,18,28H,4-7H2,1H3,(H2,24,26)/b25-10+
InChIKeyFGNGUXVCRQTAJU-KIBLKLHPSA-N
MW416.50 g/mol
LogP4.85
Rot. Bonds4

About [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(4,4-difluorocyclohexyl)methanol

[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(4,4-difluorocyclohexyl)methanol (PubChem CID 172582341) has the molecular formula C21H22F2N4OS and a molecular weight of 416.50 g/mol. Its IUPAC name is [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(4,4-difluorocyclohexyl)methanol.

Molecular Properties

Compound Name[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(4,4-difluorocyclohexyl)methanol
PubChem CID172582341
Molecular FormulaC21H22F2N4OS
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(4,4-difluorocyclohexyl)methanol
SMILESC/N=C/c1cc(-c2ccc3cc(C(O)C4CCC(F)(F)CC4)sc3n2)cnc1N
InChIInChI=1S/C21H22F2N4OS/c1-25-10-15-8-14(11-26-19(15)24)16-3-2-13-9-17(29-20(13)27-16)18(28)12-4-6-21(22,23)7-5-12/h2-3,8-12,18,28H,4-7H2,1H3,(H2,24,26)/b25-10+
InChIKeyFGNGUXVCRQTAJU-KIBLKLHPSA-N
XLogP4.85
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.85
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

2-[4-[[(11,13-Dimethyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]methyl]phenyl]propan-2-ol
CID 141760866
[5-Methyl-2-(3-pyridyl)-4-(3,4,5-trifluoroanilino)thieno[2,3-d]pyrimidin-6-yl]methanol
CID 129903510
3-[4-Amino-6-[(2-fluoro-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
CID 45275071
[4-Amino-2-(3-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]-(2-fluoro-3-pyridinyl)methanol
CID 59278013
2-[2-[2-[(S)-amino-(6-aminopyridin-2-yl)methyl]-1-benzothiophen-7-yl]pyridin-4-yl]-1,1,1-trifluoropropan-2-ol
CID 89906514
2-[2-[2-[(R)-amino-(6-aminopyridin-2-yl)methyl]-1-benzothiophen-7-yl]pyridin-4-yl]-1,1,1-trifluoropropan-2-ol
CID 89906612
3-[4-Ethyl-6-[(3-fluoro-2-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
CID 91383955
(1S,2S)-1-[5-fluoro-6-[4-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperazin-1-yl]-3-pyridinyl]propane-1,2-diol
CID 129307204
(1S)-1-[5-fluoro-6-[1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]ethane-1,2-diol
CID 134214042
(1R)-1-[5-fluoro-6-[4-fluoro-1-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]piperidin-4-yl]-3-pyridinyl]ethane-1,2-diol
CID 134214050
[6-Fluoro-4-[2-(5-fluoropyrimidin-4-yl)-1-benzothiophen-7-yl]-3-pyridinyl]methanol
CID 141206917
2-[4-[[(11,13-Dimethyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]methyl]-3-fluorophenyl]propan-2-ol
CID 141760874

Frequently Asked Questions

What is the IUPAC name of [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(4,4-difluorocyclohexyl)methanol?
The IUPAC name of [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(4,4-difluorocyclohexyl)methanol (CID 172582341) is [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(4,4-difluorocyclohexyl)methanol.
What is the SMILES notation for [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(4,4-difluorocyclohexyl)methanol?
The canonical SMILES for [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(4,4-difluorocyclohexyl)methanol is C/N=C/c1cc(-c2ccc3cc(C(O)C4CCC(F)(F)CC4)sc3n2)cnc1N.
What is the InChIKey of [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(4,4-difluorocyclohexyl)methanol?
The InChIKey is FGNGUXVCRQTAJU-KIBLKLHPSA-N. The full InChI is InChI=1S/C21H22F2N4OS/c1-25-10-15-8-14(11-26-19(15)24)16-3-2-13-9-17(29-20(13)27-16)18(28)12-4-6-21(22,23)7-5-12/h2-3,8-12,18,28H,4-7H2,1H3,(H2,24,26)/b25-10+.
What are the key properties of [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(4,4-difluorocyclohexyl)methanol?
[6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(4,4-difluorocyclohexyl)methanol has a molecular weight of 416.50 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-(4,4-difluorocyclohexyl)methanol is sourced from PubChem (CID 172582341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).