2-[[5-chloro-2-[[4-(2-methoxyethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide

C24H25ClFN7O3 — CID 66830545

About 2-[[5-chloro-2-[[4-(2-methoxyethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide

2-[[5-chloro-2-[[4-(2-methoxyethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide (PubChem CID 66830545) has the molecular formula C24H25ClFN7O3 and a molecular weight of 513.96 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[4-(2-methoxyethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[[4-(2-methoxyethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
• PubChem CID: 66830545
• Molecular Formula: C24H25ClFN7O3
• Molecular Weight: 513.96 g/mol
• Exact Mass: 513.17
• IUPAC Name: 2-[[5-chloro-2-[[4-(2-methoxyethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
• SMILES: CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)CN(CCOC)C3)ncc1Cl
• InChI: InChI=1S/C24H25ClFN7O3/c1-27-23(35)16-4-3-5-18(26)21(16)31-22-17(25)11-28-24(32-22)29-15-7-6-14-12-33(8-9-36-2)13-20(34)30-19(14)10-15/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,27,35)(H,30,34)(H2,28,29,31,32)
• InChIKey: FIYCYDGBGXRYCH-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 120.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.96
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[[4-(2-methoxyethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?

The IUPAC name of 2-[[5-chloro-2-[[4-(2-methoxyethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide (CID 66830545) is 2-[[5-chloro-2-[[4-(2-methoxyethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide.

What is the SMILES notation for 2-[[5-chloro-2-[[4-(2-methoxyethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?

The canonical SMILES for 2-[[5-chloro-2-[[4-(2-methoxyethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide is CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)CN(CCOC)C3)ncc1Cl.

What is the InChIKey of 2-[[5-chloro-2-[[4-(2-methoxyethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?

The InChIKey is FIYCYDGBGXRYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN7O3/c1-27-23(35)16-4-3-5-18(26)21(16)31-22-17(25)11-28-24(32-22)29-15-7-6-14-12-33(8-9-36-2)13-20(34)30-19(14)10-15/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,27,35)(H,30,34)(H2,28,29,31,32).

What are the key properties of 2-[[5-chloro-2-[[4-(2-methoxyethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?

2-[[5-chloro-2-[[4-(2-methoxyethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide has a molecular weight of 513.96 g/mol, XLogP of 3.52, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[[4-(2-methoxyethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide is sourced from PubChem (CID 66830545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).