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

C33H55N7O2 — CID 144997159

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

4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine;pentane (PubChem CID 144997159) has the molecular formula C33H55N7O2 and a molecular weight of 581.85 g/mol. Its IUPAC name is 4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine;pentane.

Molecular Properties

• Compound Name: 4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine;pentane
• PubChem CID: 144997159
• Molecular Formula: C33H55N7O2
• Molecular Weight: 581.85 g/mol
• Exact Mass: 581.44
• IUPAC Name: 4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine;pentane
• SMILES: CCCCC.CCCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCCC3)cc1)CCC(=O)N2.CN1CCCC1
• InChI: InChI=1S/C23H32N6O2.C5H11N.C5H12/c1-2-3-14-31-23-26-21(24)20-22(27-23)29(13-10-19(30)25-20)16-18-8-6-17(7-9-18)15-28-11-4-5-12-28;1-6-4-2-3-5-6;1-3-5-4-2/h6-9H,2-5,10-16H2,1H3,(H,25,30)(H2,24,26,27);2-5H2,1H3;3-5H2,1-2H3
• InChIKey: IKSIAKLSUYFMRI-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 99.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.85
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
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-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine;pentane?

The IUPAC name of 4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine;pentane (CID 144997159) is 4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine;pentane.

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

The canonical SMILES for 4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine;pentane is CCCCC.CCCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCCC3)cc1)CCC(=O)N2.CN1CCCC1.

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

The InChIKey is IKSIAKLSUYFMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2.C5H11N.C5H12/c1-2-3-14-31-23-26-21(24)20-22(27-23)29(13-10-19(30)25-20)16-18-8-6-17(7-9-18)15-28-11-4-5-12-28;1-6-4-2-3-5-6;1-3-5-4-2/h6-9H,2-5,10-16H2,1H3,(H,25,30)(H2,24,26,27);2-5H2,1H3;3-5H2,1-2H3.

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

4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine;pentane has a molecular weight of 581.85 g/mol, XLogP of 6.09, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine;pentane is sourced from PubChem (CID 144997159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).