1-[[1-(2-amino-2-methylpropyl)-3-chloropyrrolo[2,3-b]pyridin-4-yl]methyl]-3-(4-methoxy-3-pentoxyphenyl)-1,3-diazinan-2-one

C28H38ClN5O3 — CID 155170024

About 1-[[1-(2-amino-2-methylpropyl)-3-chloropyrrolo[2,3-b]pyridin-4-yl]methyl]-3-(4-methoxy-3-pentoxyphenyl)-1,3-diazinan-2-one

1-[[1-(2-amino-2-methylpropyl)-3-chloropyrrolo[2,3-b]pyridin-4-yl]methyl]-3-(4-methoxy-3-pentoxyphenyl)-1,3-diazinan-2-one (PubChem CID 155170024) has the molecular formula C28H38ClN5O3 and a molecular weight of 528.10 g/mol. Its IUPAC name is 1-[[1-(2-amino-2-methylpropyl)-3-chloropyrrolo[2,3-b]pyridin-4-yl]methyl]-3-(4-methoxy-3-pentoxyphenyl)-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: 1-[[1-(2-amino-2-methylpropyl)-3-chloropyrrolo[2,3-b]pyridin-4-yl]methyl]-3-(4-methoxy-3-pentoxyphenyl)-1,3-diazinan-2-one
• PubChem CID: 155170024
• Molecular Formula: C28H38ClN5O3
• Molecular Weight: 528.10 g/mol
• Exact Mass: 527.27
• IUPAC Name: 1-[[1-(2-amino-2-methylpropyl)-3-chloropyrrolo[2,3-b]pyridin-4-yl]methyl]-3-(4-methoxy-3-pentoxyphenyl)-1,3-diazinan-2-one
• SMILES: CCCCCOc1cc(N2CCCN(Cc3ccnc4c3c(Cl)cn4CC(C)(C)N)C2=O)ccc1OC
• InChI: InChI=1S/C28H38ClN5O3/c1-5-6-7-15-37-24-16-21(9-10-23(24)36-4)34-14-8-13-32(27(34)35)17-20-11-12-31-26-25(20)22(29)18-33(26)19-28(2,3)30/h9-12,16,18H,5-8,13-15,17,19,30H2,1-4H3
• InChIKey: JLJUHJBRCKNXTP-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.10
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-amino-2-methylpropyl)-3-chloropyrrolo[2,3-b]pyridin-4-yl]methyl]-3-(4-methoxy-3-pentoxyphenyl)-1,3-diazinan-2-one?

The IUPAC name of 1-[[1-(2-amino-2-methylpropyl)-3-chloropyrrolo[2,3-b]pyridin-4-yl]methyl]-3-(4-methoxy-3-pentoxyphenyl)-1,3-diazinan-2-one (CID 155170024) is 1-[[1-(2-amino-2-methylpropyl)-3-chloropyrrolo[2,3-b]pyridin-4-yl]methyl]-3-(4-methoxy-3-pentoxyphenyl)-1,3-diazinan-2-one.

What is the SMILES notation for 1-[[1-(2-amino-2-methylpropyl)-3-chloropyrrolo[2,3-b]pyridin-4-yl]methyl]-3-(4-methoxy-3-pentoxyphenyl)-1,3-diazinan-2-one?

The canonical SMILES for 1-[[1-(2-amino-2-methylpropyl)-3-chloropyrrolo[2,3-b]pyridin-4-yl]methyl]-3-(4-methoxy-3-pentoxyphenyl)-1,3-diazinan-2-one is CCCCCOc1cc(N2CCCN(Cc3ccnc4c3c(Cl)cn4CC(C)(C)N)C2=O)ccc1OC.

What is the InChIKey of 1-[[1-(2-amino-2-methylpropyl)-3-chloropyrrolo[2,3-b]pyridin-4-yl]methyl]-3-(4-methoxy-3-pentoxyphenyl)-1,3-diazinan-2-one?

The InChIKey is JLJUHJBRCKNXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN5O3/c1-5-6-7-15-37-24-16-21(9-10-23(24)36-4)34-14-8-13-32(27(34)35)17-20-11-12-31-26-25(20)22(29)18-33(26)19-28(2,3)30/h9-12,16,18H,5-8,13-15,17,19,30H2,1-4H3.

What are the key properties of 1-[[1-(2-amino-2-methylpropyl)-3-chloropyrrolo[2,3-b]pyridin-4-yl]methyl]-3-(4-methoxy-3-pentoxyphenyl)-1,3-diazinan-2-one?

1-[[1-(2-amino-2-methylpropyl)-3-chloropyrrolo[2,3-b]pyridin-4-yl]methyl]-3-(4-methoxy-3-pentoxyphenyl)-1,3-diazinan-2-one has a molecular weight of 528.10 g/mol, XLogP of 5.84, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(2-amino-2-methylpropyl)-3-chloropyrrolo[2,3-b]pyridin-4-yl]methyl]-3-(4-methoxy-3-pentoxyphenyl)-1,3-diazinan-2-one is sourced from PubChem (CID 155170024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).