1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-fluoro-7-[(4Z,6E)-6-fluoroocta-4,6-dien-1-yn-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one

C24H22F2N4OS — CID 139421509

IUPAC1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-fluoro-7-[(4Z,6E)-6-fluoroocta-4,6-dien-1-yn-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESC#CC(/C=C\C(F)=C/C)C1CCc2c(F)c(=O)nc(Nc3cc4sc(C)nc4cc3C)n21
InChIInChI=1S/C24H22F2N4OS/c1-5-15(7-8-16(25)6-2)19-9-10-20-22(26)23(31)29-24(30(19)20)28-17-12-21-18(11-13(17)3)27-14(4)32-21/h1,6-8,11-12,15,19H,9-10H2,2-4H3,(H,28,29,31)/b8-7-,16-6+
InChIKeySKIQBVKCXDFXEK-YCGHPLDRSA-N
MW452.53 g/mol
LogP5.52
Rot. Bonds5

About 1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-fluoro-7-[(4Z,6E)-6-fluoroocta-4,6-dien-1-yn-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one

1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-fluoro-7-[(4Z,6E)-6-fluoroocta-4,6-dien-1-yn-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one (PubChem CID 139421509) has the molecular formula C24H22F2N4OS and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-fluoro-7-[(4Z,6E)-6-fluoroocta-4,6-dien-1-yn-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one.

Molecular Properties

Compound Name1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-fluoro-7-[(4Z,6E)-6-fluoroocta-4,6-dien-1-yn-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
PubChem CID139421509
Molecular FormulaC24H22F2N4OS
Molecular Weight452.53 g/mol
Exact Mass452.15
IUPAC Name1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-fluoro-7-[(4Z,6E)-6-fluoroocta-4,6-dien-1-yn-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESC#CC(/C=C\C(F)=C/C)C1CCc2c(F)c(=O)nc(Nc3cc4sc(C)nc4cc3C)n21
InChIInChI=1S/C24H22F2N4OS/c1-5-15(7-8-16(25)6-2)19-9-10-20-22(26)23(31)29-24(30(19)20)28-17-12-21-18(11-13(17)3)27-14(4)32-21/h1,6-8,11-12,15,19H,9-10H2,2-4H3,(H,28,29,31)/b8-7-,16-6+
InChIKeySKIQBVKCXDFXEK-YCGHPLDRSA-N
XLogP5.52
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-fluoro-7-[(4Z,6E)-6-fluoroocta-4,6-dien-1-yn-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-methoxy-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
CID 139421367
1-[4-(difluoromethoxy)-2-methylanilino]-4-fluoro-7-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
CID 139421384
1-[(3,4-difluorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one
CID 134291028
6-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione;ethane
CID 145174036
1-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one
CID 134291364
6-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one
CID 163220074
3-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one
CID 145412302
3-[(3-chlorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one
CID 145412295
2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methyl-8-(oxan-4-ylmethyl)-7H-pteridin-6-one
CID 164903255
7-(2,4-difluorophenyl)-1-[(6-ethoxy-5-fluoro-2-methyl-3-pyridinyl)amino]-4-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
CID 139421227
6-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-1-methylazepan-2-one
CID 166305663
5-N-(4-fluoro-2-methylphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450580

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-fluoro-7-[(4Z,6E)-6-fluoroocta-4,6-dien-1-yn-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The IUPAC name of 1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-fluoro-7-[(4Z,6E)-6-fluoroocta-4,6-dien-1-yn-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one (CID 139421509) is 1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-fluoro-7-[(4Z,6E)-6-fluoroocta-4,6-dien-1-yn-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one.
What is the SMILES notation for 1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-fluoro-7-[(4Z,6E)-6-fluoroocta-4,6-dien-1-yn-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The canonical SMILES for 1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-fluoro-7-[(4Z,6E)-6-fluoroocta-4,6-dien-1-yn-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one is C#CC(/C=C\C(F)=C/C)C1CCc2c(F)c(=O)nc(Nc3cc4sc(C)nc4cc3C)n21.
What is the InChIKey of 1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-fluoro-7-[(4Z,6E)-6-fluoroocta-4,6-dien-1-yn-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The InChIKey is SKIQBVKCXDFXEK-YCGHPLDRSA-N. The full InChI is InChI=1S/C24H22F2N4OS/c1-5-15(7-8-16(25)6-2)19-9-10-20-22(26)23(31)29-24(30(19)20)28-17-12-21-18(11-13(17)3)27-14(4)32-21/h1,6-8,11-12,15,19H,9-10H2,2-4H3,(H,28,29,31)/b8-7-,16-6+.
What are the key properties of 1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-fluoro-7-[(4Z,6E)-6-fluoroocta-4,6-dien-1-yn-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-fluoro-7-[(4Z,6E)-6-fluoroocta-4,6-dien-1-yn-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one has a molecular weight of 452.53 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-fluoro-7-[(4Z,6E)-6-fluoroocta-4,6-dien-1-yn-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one is sourced from PubChem (CID 139421509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).