2-[[5-chloro-2-[(5-oxo-1-prop-2-enyl-3,4-dihydro-2H-1,4-benzodiazepin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide

C24H24ClN7O2 — CID 66830378

About 2-[[5-chloro-2-[(5-oxo-1-prop-2-enyl-3,4-dihydro-2H-1,4-benzodiazepin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[(5-oxo-1-prop-2-enyl-3,4-dihydro-2H-1,4-benzodiazepin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 66830378) has the molecular formula C24H24ClN7O2 and a molecular weight of 477.96 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5-oxo-1-prop-2-enyl-3,4-dihydro-2H-1,4-benzodiazepin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[(5-oxo-1-prop-2-enyl-3,4-dihydro-2H-1,4-benzodiazepin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
• PubChem CID: 66830378
• Molecular Formula: C24H24ClN7O2
• Molecular Weight: 477.96 g/mol
• Exact Mass: 477.17
• IUPAC Name: 2-[[5-chloro-2-[(5-oxo-1-prop-2-enyl-3,4-dihydro-2H-1,4-benzodiazepin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
• SMILES: C=CCN1CCNC(=O)c2cccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)c21
• InChI: InChI=1S/C24H24ClN7O2/c1-3-12-32-13-11-27-23(34)16-8-6-10-19(20(16)32)30-24-28-14-17(25)21(31-24)29-18-9-5-4-7-15(18)22(33)26-2/h3-10,14H,1,11-13H2,2H3,(H,26,33)(H,27,34)(H2,28,29,30,31)
• InChIKey: GKGKPEQVXDIZRI-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 111.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.96
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(5-oxo-1-prop-2-enyl-3,4-dihydro-2H-1,4-benzodiazepin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The IUPAC name of 2-[[5-chloro-2-[(5-oxo-1-prop-2-enyl-3,4-dihydro-2H-1,4-benzodiazepin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 66830378) is 2-[[5-chloro-2-[(5-oxo-1-prop-2-enyl-3,4-dihydro-2H-1,4-benzodiazepin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide.

What is the SMILES notation for 2-[[5-chloro-2-[(5-oxo-1-prop-2-enyl-3,4-dihydro-2H-1,4-benzodiazepin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The canonical SMILES for 2-[[5-chloro-2-[(5-oxo-1-prop-2-enyl-3,4-dihydro-2H-1,4-benzodiazepin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide is C=CCN1CCNC(=O)c2cccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)c21.

What is the InChIKey of 2-[[5-chloro-2-[(5-oxo-1-prop-2-enyl-3,4-dihydro-2H-1,4-benzodiazepin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The InChIKey is GKGKPEQVXDIZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN7O2/c1-3-12-32-13-11-27-23(34)16-8-6-10-19(20(16)32)30-24-28-14-17(25)21(31-24)29-18-9-5-4-7-15(18)22(33)26-2/h3-10,14H,1,11-13H2,2H3,(H,26,33)(H,27,34)(H2,28,29,30,31).

What are the key properties of 2-[[5-chloro-2-[(5-oxo-1-prop-2-enyl-3,4-dihydro-2H-1,4-benzodiazepin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?

2-[[5-chloro-2-[(5-oxo-1-prop-2-enyl-3,4-dihydro-2H-1,4-benzodiazepin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 477.96 g/mol, XLogP of 3.71, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(5-oxo-1-prop-2-enyl-3,4-dihydro-2H-1,4-benzodiazepin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 66830378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).