[(1S)-5-[3-[[2-chloro-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate

C28H32ClN3O4 — CID 91003626

About [(1S)-5-[3-[[2-chloro-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate

[(1S)-5-[3-[[2-chloro-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate (PubChem CID 91003626) has the molecular formula C28H32ClN3O4 and a molecular weight of 510.03 g/mol. Its IUPAC name is [(1S)-5-[3-[[2-chloro-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate.

Molecular Properties

• Compound Name: [(1S)-5-[3-[[2-chloro-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate
• PubChem CID: 91003626
• Molecular Formula: C28H32ClN3O4
• Molecular Weight: 510.03 g/mol
• Exact Mass: 509.21
• IUPAC Name: [(1S)-5-[3-[[2-chloro-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate
• SMILES: CCCC(=O)O[C@H]1CCc2cc(OCCCN(C)c3nc(Cl)ncc3-c3ccc(OC)cc3)ccc21
• InChI: InChI=1S/C28H32ClN3O4/c1-4-6-26(33)36-25-14-9-20-17-22(12-13-23(20)25)35-16-5-15-32(2)27-24(18-30-28(29)31-27)19-7-10-21(34-3)11-8-19/h7-8,10-13,17-18,25H,4-6,9,14-16H2,1-3H3/t25-/m0/s1
• InChIKey: PAIIEFGQCCRZGK-VWLOTQADSA-N
• XLogP: 6.04
• TPSA: 73.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.03
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-5-[3-[[2-chloro-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate?

The IUPAC name of [(1S)-5-[3-[[2-chloro-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate (CID 91003626) is [(1S)-5-[3-[[2-chloro-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate.

What is the SMILES notation for [(1S)-5-[3-[[2-chloro-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate?

The canonical SMILES for [(1S)-5-[3-[[2-chloro-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate is CCCC(=O)O[C@H]1CCc2cc(OCCCN(C)c3nc(Cl)ncc3-c3ccc(OC)cc3)ccc21.

What is the InChIKey of [(1S)-5-[3-[[2-chloro-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate?

The InChIKey is PAIIEFGQCCRZGK-VWLOTQADSA-N. The full InChI is InChI=1S/C28H32ClN3O4/c1-4-6-26(33)36-25-14-9-20-17-22(12-13-23(20)25)35-16-5-15-32(2)27-24(18-30-28(29)31-27)19-7-10-21(34-3)11-8-19/h7-8,10-13,17-18,25H,4-6,9,14-16H2,1-3H3/t25-/m0/s1.

What are the key properties of [(1S)-5-[3-[[2-chloro-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate?

[(1S)-5-[3-[[2-chloro-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate has a molecular weight of 510.03 g/mol, XLogP of 6.04, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-5-[3-[[2-chloro-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate is sourced from PubChem (CID 91003626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).