2-(ethylamino)-6-[3-[3-[2-fluoroethyl(methyl)amino]-1-thiophen-2-ylpropoxy]phenyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one

C26H33FN6O2S — CID 145395991

About 2-(ethylamino)-6-[3-[3-[2-fluoroethyl(methyl)amino]-1-thiophen-2-ylpropoxy]phenyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one

2-(ethylamino)-6-[3-[3-[2-fluoroethyl(methyl)amino]-1-thiophen-2-ylpropoxy]phenyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (PubChem CID 145395991) has the molecular formula C26H33FN6O2S and a molecular weight of 512.66 g/mol. Its IUPAC name is 2-(ethylamino)-6-[3-[3-[2-fluoroethyl(methyl)amino]-1-thiophen-2-ylpropoxy]phenyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.

Molecular Properties

• Compound Name: 2-(ethylamino)-6-[3-[3-[2-fluoroethyl(methyl)amino]-1-thiophen-2-ylpropoxy]phenyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
• PubChem CID: 145395991
• Molecular Formula: C26H33FN6O2S
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.24
• IUPAC Name: 2-(ethylamino)-6-[3-[3-[2-fluoroethyl(methyl)amino]-1-thiophen-2-ylpropoxy]phenyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
• SMILES: CCNc1ncc2c(n1)N(C)CCN(c1cccc(OC(CCN(C)CCF)c3cccs3)c1)C2=O
• InChI: InChI=1S/C26H33FN6O2S/c1-4-28-26-29-18-21-24(30-26)32(3)14-15-33(25(21)34)19-7-5-8-20(17-19)35-22(23-9-6-16-36-23)10-12-31(2)13-11-27/h5-9,16-18,22H,4,10-15H2,1-3H3,(H,28,29,30)
• InChIKey: HZGXPGYLNMDNBK-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-6-[3-[3-[2-fluoroethyl(methyl)amino]-1-thiophen-2-ylpropoxy]phenyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?

The IUPAC name of 2-(ethylamino)-6-[3-[3-[2-fluoroethyl(methyl)amino]-1-thiophen-2-ylpropoxy]phenyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (CID 145395991) is 2-(ethylamino)-6-[3-[3-[2-fluoroethyl(methyl)amino]-1-thiophen-2-ylpropoxy]phenyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.

What is the SMILES notation for 2-(ethylamino)-6-[3-[3-[2-fluoroethyl(methyl)amino]-1-thiophen-2-ylpropoxy]phenyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?

The canonical SMILES for 2-(ethylamino)-6-[3-[3-[2-fluoroethyl(methyl)amino]-1-thiophen-2-ylpropoxy]phenyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is CCNc1ncc2c(n1)N(C)CCN(c1cccc(OC(CCN(C)CCF)c3cccs3)c1)C2=O.

What is the InChIKey of 2-(ethylamino)-6-[3-[3-[2-fluoroethyl(methyl)amino]-1-thiophen-2-ylpropoxy]phenyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?

The InChIKey is HZGXPGYLNMDNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN6O2S/c1-4-28-26-29-18-21-24(30-26)32(3)14-15-33(25(21)34)19-7-5-8-20(17-19)35-22(23-9-6-16-36-23)10-12-31(2)13-11-27/h5-9,16-18,22H,4,10-15H2,1-3H3,(H,28,29,30).

What are the key properties of 2-(ethylamino)-6-[3-[3-[2-fluoroethyl(methyl)amino]-1-thiophen-2-ylpropoxy]phenyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?

2-(ethylamino)-6-[3-[3-[2-fluoroethyl(methyl)amino]-1-thiophen-2-ylpropoxy]phenyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one has a molecular weight of 512.66 g/mol, XLogP of 4.48, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(ethylamino)-6-[3-[3-[2-fluoroethyl(methyl)amino]-1-thiophen-2-ylpropoxy]phenyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is sourced from PubChem (CID 145395991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).