4-amino-2-(2-methoxyethylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one

C22H31N7O2 — CID 91043801

About 4-amino-2-(2-methoxyethylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one

4-amino-2-(2-methoxyethylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 91043801) has the molecular formula C22H31N7O2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 4-amino-2-(2-methoxyethylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

• Compound Name: 4-amino-2-(2-methoxyethylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one
• PubChem CID: 91043801
• Molecular Formula: C22H31N7O2
• Molecular Weight: 425.54 g/mol
• Exact Mass: 425.25
• IUPAC Name: 4-amino-2-(2-methoxyethylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one
• SMILES: COCCNc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CCC(=O)N2
• InChI: InChI=1S/C22H31N7O2/c1-31-12-8-24-22-26-20(23)19-21(27-22)29(11-7-18(30)25-19)15-17-6-4-5-16(13-17)14-28-9-2-3-10-28/h4-6,13H,2-3,7-12,14-15H2,1H3,(H,25,30)(H3,23,24,26,27)
• InChIKey: SBESMHYZCYYEEN-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 108.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.54
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-methoxyethylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one?

The IUPAC name of 4-amino-2-(2-methoxyethylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one (CID 91043801) is 4-amino-2-(2-methoxyethylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one.

What is the SMILES notation for 4-amino-2-(2-methoxyethylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one?

The canonical SMILES for 4-amino-2-(2-methoxyethylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one is COCCNc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CCC(=O)N2.

What is the InChIKey of 4-amino-2-(2-methoxyethylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one?

The InChIKey is SBESMHYZCYYEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O2/c1-31-12-8-24-22-26-20(23)19-21(27-22)29(11-7-18(30)25-19)15-17-6-4-5-16(13-17)14-28-9-2-3-10-28/h4-6,13H,2-3,7-12,14-15H2,1H3,(H,25,30)(H3,23,24,26,27).

What are the key properties of 4-amino-2-(2-methoxyethylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one?

4-amino-2-(2-methoxyethylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 425.54 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-(2-methoxyethylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 91043801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).