1-[5-chloro-2-[(5-cyclobutyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]spiro[2H-indole-3,4'-oxetane]-2'-one

C28H28ClN5O2 — CID 170031479

About 1-[5-chloro-2-[(5-cyclobutyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]spiro[2H-indole-3,4'-oxetane]-2'-one

1-[5-chloro-2-[(5-cyclobutyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]spiro[2H-indole-3,4'-oxetane]-2'-one (PubChem CID 170031479) has the molecular formula C28H28ClN5O2 and a molecular weight of 502.02 g/mol. Its IUPAC name is 1-[5-chloro-2-[(5-cyclobutyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]spiro[2H-indole-3,4'-oxetane]-2'-one.

Molecular Properties

• Compound Name: 1-[5-chloro-2-[(5-cyclobutyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]spiro[2H-indole-3,4'-oxetane]-2'-one
• PubChem CID: 170031479
• Molecular Formula: C28H28ClN5O2
• Molecular Weight: 502.02 g/mol
• Exact Mass: 501.19
• IUPAC Name: 1-[5-chloro-2-[(5-cyclobutyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]spiro[2H-indole-3,4'-oxetane]-2'-one
• SMILES: CN1CCc2c(cc(Nc3ncc(Cl)c(N4CC5(CC(=O)O5)c5ccccc54)n3)cc2C2CCC2)C1
• InChI: InChI=1S/C28H28ClN5O2/c1-33-10-9-20-18(15-33)11-19(12-21(20)17-5-4-6-17)31-27-30-14-23(29)26(32-27)34-16-28(13-25(35)36-28)22-7-2-3-8-24(22)34/h2-3,7-8,11-12,14,17H,4-6,9-10,13,15-16H2,1H3,(H,30,31,32)
• InChIKey: PBDVAFCEQNOYMD-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.02
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[(5-cyclobutyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]spiro[2H-indole-3,4'-oxetane]-2'-one?

The IUPAC name of 1-[5-chloro-2-[(5-cyclobutyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]spiro[2H-indole-3,4'-oxetane]-2'-one (CID 170031479) is 1-[5-chloro-2-[(5-cyclobutyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]spiro[2H-indole-3,4'-oxetane]-2'-one.

What is the SMILES notation for 1-[5-chloro-2-[(5-cyclobutyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]spiro[2H-indole-3,4'-oxetane]-2'-one?

The canonical SMILES for 1-[5-chloro-2-[(5-cyclobutyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]spiro[2H-indole-3,4'-oxetane]-2'-one is CN1CCc2c(cc(Nc3ncc(Cl)c(N4CC5(CC(=O)O5)c5ccccc54)n3)cc2C2CCC2)C1.

What is the InChIKey of 1-[5-chloro-2-[(5-cyclobutyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]spiro[2H-indole-3,4'-oxetane]-2'-one?

The InChIKey is PBDVAFCEQNOYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O2/c1-33-10-9-20-18(15-33)11-19(12-21(20)17-5-4-6-17)31-27-30-14-23(29)26(32-27)34-16-28(13-25(35)36-28)22-7-2-3-8-24(22)34/h2-3,7-8,11-12,14,17H,4-6,9-10,13,15-16H2,1H3,(H,30,31,32).

What are the key properties of 1-[5-chloro-2-[(5-cyclobutyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]spiro[2H-indole-3,4'-oxetane]-2'-one?

1-[5-chloro-2-[(5-cyclobutyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]spiro[2H-indole-3,4'-oxetane]-2'-one has a molecular weight of 502.02 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-2-[(5-cyclobutyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]spiro[2H-indole-3,4'-oxetane]-2'-one is sourced from PubChem (CID 170031479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).