5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one

C20H25FN6OS — CID 171489083

IUPAC5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESC/N=C/C(=C\N)N1CCC2=C(SC(c3ccc(N4CCCC4)nc3F)N2C)C1=O
InChIInChI=1S/C20H25FN6OS/c1-23-12-13(11-22)27-10-7-15-17(19(27)28)29-20(25(15)2)14-5-6-16(24-18(14)21)26-8-3-4-9-26/h5-6,11-12,20H,3-4,7-10,22H2,1-2H3/b13-11+,23-12+
InChIKeyQJGCPBCXRFTWND-REMMVFHUSA-N
MW416.53 g/mol
LogP2.44
Rot. Bonds4

About 5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one

5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one (PubChem CID 171489083) has the molecular formula C20H25FN6OS and a molecular weight of 416.53 g/mol. Its IUPAC name is 5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one.

Molecular Properties

Compound Name5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one
PubChem CID171489083
Molecular FormulaC20H25FN6OS
Molecular Weight416.53 g/mol
Exact Mass416.18
IUPAC Name5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESC/N=C/C(=C\N)N1CCC2=C(SC(c3ccc(N4CCCC4)nc3F)N2C)C1=O
InChIInChI=1S/C20H25FN6OS/c1-23-12-13(11-22)27-10-7-15-17(19(27)28)29-20(25(15)2)14-5-6-16(24-18(14)21)26-8-3-4-9-26/h5-6,11-12,20H,3-4,7-10,22H2,1-2H3/b13-11+,23-12+
InChIKeyQJGCPBCXRFTWND-REMMVFHUSA-N
XLogP2.44
TPSA78.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one with MolForge

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Related Compounds

N-[(S)-1-[5-(trifluoromethyl)-2-pyridyl]-3-pyrrolidinyl](cyclopentylthio)acetamide
CID 99874819
2-(6-methyl-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-3-yl)-N-(3-methylpyridin-2-yl)acetamide
CID 16868168
3-(6-amino-3-pyridinyl)-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118017666
3-(2-amino-3-pyridinyl)-7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118017698
[(4Z)-3-amino-4-[(3Z)-3-(methylhydrazinylidene)butan-2-ylidene]thiophen-2-yl]-[2-(6-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 134502920
5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydro-1H-pyridin-6-one
CID 166475100
5-(3-amino-2-fluorophenyl)-1-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475103
2-[2-[6-(3-Fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile
CID 166475112
5-(3-Amino-4-fluorophenyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475193
1-(3-Amino-2-fluorophenyl)-5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydropyridin-6-one
CID 166475226
5-(3-Amino-4-fluorophenyl)-2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475236
5-[(1E,4Z,7Z)-4-amino-5-fluorocycloocta-1,4,7-trien-1-yl]-2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475243

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one?
The IUPAC name of 5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one (CID 171489083) is 5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one.
What is the SMILES notation for 5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one?
The canonical SMILES for 5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one is C/N=C/C(=C\N)N1CCC2=C(SC(c3ccc(N4CCCC4)nc3F)N2C)C1=O.
What is the InChIKey of 5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one?
The InChIKey is QJGCPBCXRFTWND-REMMVFHUSA-N. The full InChI is InChI=1S/C20H25FN6OS/c1-23-12-13(11-22)27-10-7-15-17(19(27)28)29-20(25(15)2)14-5-6-16(24-18(14)21)26-8-3-4-9-26/h5-6,11-12,20H,3-4,7-10,22H2,1-2H3/b13-11+,23-12+.
What are the key properties of 5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one?
5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one has a molecular weight of 416.53 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one is sourced from PubChem (CID 171489083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).