2-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methyl-1,3-thiazole-4-carboxamide

C24H17F2IN6OS — CID 89339376

IUPAC2-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCNC(=O)c1csc(Nc2ncc3c(n2)-c2ccc(CI)cc2C(c2c(F)cccc2F)=NC3)n1
InChIInChI=1S/C24H17F2IN6OS/c1-28-22(34)18-11-35-24(31-18)33-23-30-10-13-9-29-21(19-16(25)3-2-4-17(19)26)15-7-12(8-27)5-6-14(15)20(13)32-23/h2-7,10-11H,8-9H2,1H3,(H,28,34)(H,30,31,32,33)
InChIKeyFZPCKCDRDXSRQF-UHFFFAOYSA-N
MW602.41 g/mol
LogP5.27
Rot. Bonds5

About 2-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methyl-1,3-thiazole-4-carboxamide

2-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 89339376) has the molecular formula C24H17F2IN6OS and a molecular weight of 602.41 g/mol. Its IUPAC name is 2-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methyl-1,3-thiazole-4-carboxamide
PubChem CID89339376
Molecular FormulaC24H17F2IN6OS
Molecular Weight602.41 g/mol
Exact Mass602.02
IUPAC Name2-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCNC(=O)c1csc(Nc2ncc3c(n2)-c2ccc(CI)cc2C(c2c(F)cccc2F)=NC3)n1
InChIInChI=1S/C24H17F2IN6OS/c1-28-22(34)18-11-35-24(31-18)33-23-30-10-13-9-29-21(19-16(25)3-2-4-17(19)26)15-7-12(8-27)5-6-14(15)20(13)32-23/h2-7,10-11H,8-9H2,1H3,(H,28,34)(H,30,31,32,33)
InChIKeyFZPCKCDRDXSRQF-UHFFFAOYSA-N
XLogP5.27
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.41
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methyl-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methyl-1,3-thiazole-4-carboxamide (CID 89339376) is 2-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methyl-1,3-thiazole-4-carboxamide is CNC(=O)c1csc(Nc2ncc3c(n2)-c2ccc(CI)cc2C(c2c(F)cccc2F)=NC3)n1.
What is the InChIKey of 2-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is FZPCKCDRDXSRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2IN6OS/c1-28-22(34)18-11-35-24(31-18)33-23-30-10-13-9-29-21(19-16(25)3-2-4-17(19)26)15-7-12(8-27)5-6-14(15)20(13)32-23/h2-7,10-11H,8-9H2,1H3,(H,28,34)(H,30,31,32,33).
What are the key properties of 2-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methyl-1,3-thiazole-4-carboxamide?
2-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 602.41 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 89339376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).