[2-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyrazin-6-yl]-(3,3-difluorocyclobutyl)methanol

C18H17F2N5OS — CID 172582354

IUPAC[2-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyrazin-6-yl]-(3,3-difluorocyclobutyl)methanol
SMILESC/N=C/c1cc(-c2cnc3sc(C(O)C4CC(F)(F)C4)cc3n2)cnc1N
InChIInChI=1S/C18H17F2N5OS/c1-22-6-10-2-9(7-23-16(10)21)13-8-24-17-12(25-13)3-14(27-17)15(26)11-4-18(19,20)5-11/h2-3,6-8,11,15,26H,4-5H2,1H3,(H2,21,23)/b22-6+
InChIKeyVTICFZNQJDOCNC-GEVRCRHISA-N
MW389.43 g/mol
LogP3.46
Rot. Bonds4

About [2-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyrazin-6-yl]-(3,3-difluorocyclobutyl)methanol

[2-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyrazin-6-yl]-(3,3-difluorocyclobutyl)methanol (PubChem CID 172582354) has the molecular formula C18H17F2N5OS and a molecular weight of 389.43 g/mol. Its IUPAC name is [2-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyrazin-6-yl]-(3,3-difluorocyclobutyl)methanol.

Molecular Properties

Compound Name[2-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyrazin-6-yl]-(3,3-difluorocyclobutyl)methanol
PubChem CID172582354
Molecular FormulaC18H17F2N5OS
Molecular Weight389.43 g/mol
Exact Mass389.11
IUPAC Name[2-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyrazin-6-yl]-(3,3-difluorocyclobutyl)methanol
SMILESC/N=C/c1cc(-c2cnc3sc(C(O)C4CC(F)(F)C4)cc3n2)cnc1N
InChIInChI=1S/C18H17F2N5OS/c1-22-6-10-2-9(7-23-16(10)21)13-8-24-17-12(25-13)3-14(27-17)15(26)11-4-18(19,20)5-11/h2-3,6-8,11,15,26H,4-5H2,1H3,(H2,21,23)/b22-6+
InChIKeyVTICFZNQJDOCNC-GEVRCRHISA-N
XLogP3.46
TPSA97.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
CID 68269039
[(1R,3S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(3,3-difluorocyclobutyl)methylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
CID 68269742
[3-[[5-(4-Cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
CID 77446459
[3-[[5-(4-Cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(3,3-difluorocyclobutyl)methylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
CID 77446932
[(1S,4R)-4-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol
CID 88916881
[(1S,4R)-4-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,3,3,3-pentafluoropropylamino)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol
CID 88916882
(Pyridin-2-ylamino)-[2-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]methanol
CID 90882412
[3-[[2-[1-(3,3-Difluorocyclobutyl)ethylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 123410921
[4-[[2-(2,2,3,3,4,4,4-Heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol
CID 123750359
[4-[[6-Methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,3,3,3-pentafluoropropylamino)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol
CID 124016403
(1S,2S)-1-[6-[(2R)-4-[[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]propane-1,2-diol
CID 129307168
(1R,2R)-1-[6-[(2R)-4-[[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]propane-1,2-diol
CID 129307190

Frequently Asked Questions

What is the IUPAC name of [2-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyrazin-6-yl]-(3,3-difluorocyclobutyl)methanol?
The IUPAC name of [2-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyrazin-6-yl]-(3,3-difluorocyclobutyl)methanol (CID 172582354) is [2-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyrazin-6-yl]-(3,3-difluorocyclobutyl)methanol.
What is the SMILES notation for [2-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyrazin-6-yl]-(3,3-difluorocyclobutyl)methanol?
The canonical SMILES for [2-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyrazin-6-yl]-(3,3-difluorocyclobutyl)methanol is C/N=C/c1cc(-c2cnc3sc(C(O)C4CC(F)(F)C4)cc3n2)cnc1N.
What is the InChIKey of [2-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyrazin-6-yl]-(3,3-difluorocyclobutyl)methanol?
The InChIKey is VTICFZNQJDOCNC-GEVRCRHISA-N. The full InChI is InChI=1S/C18H17F2N5OS/c1-22-6-10-2-9(7-23-16(10)21)13-8-24-17-12(25-13)3-14(27-17)15(26)11-4-18(19,20)5-11/h2-3,6-8,11,15,26H,4-5H2,1H3,(H2,21,23)/b22-6+.
What are the key properties of [2-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyrazin-6-yl]-(3,3-difluorocyclobutyl)methanol?
[2-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyrazin-6-yl]-(3,3-difluorocyclobutyl)methanol has a molecular weight of 389.43 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyrazin-6-yl]-(3,3-difluorocyclobutyl)methanol is sourced from PubChem (CID 172582354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).