3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

C28H30F3N7O3 — CID 134457906

About 3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 134457906) has the molecular formula C28H30F3N7O3 and a molecular weight of 569.59 g/mol. Its IUPAC name is 3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 134457906
• Molecular Formula: C28H30F3N7O3
• Molecular Weight: 569.59 g/mol
• Exact Mass: 569.24
• IUPAC Name: 3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F
• InChI: InChI=1S/C28H30F3N7O3/c1-36-12-10-18(11-13-36)33-25(39)17-8-9-20(23(14-17)41-3)34-27-32-15-22-24(35-27)37(2)21-7-5-4-6-19(21)26(40)38(22)16-28(29,30)31/h4-9,14-15,18H,10-13,16H2,1-3H3,(H,33,39)(H,32,34,35)
• InChIKey: WVDQWAPBMCRMGM-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.59
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 134457906) is 3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F.

What is the InChIKey of 3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is WVDQWAPBMCRMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O3/c1-36-12-10-18(11-13-36)33-25(39)17-8-9-20(23(14-17)41-3)34-27-32-15-22-24(35-27)37(2)21-7-5-4-6-19(21)26(40)38(22)16-28(29,30)31/h4-9,14-15,18H,10-13,16H2,1-3H3,(H,33,39)(H,32,34,35).

What are the key properties of 3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?

3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 569.59 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 134457906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).