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

C28H32ClN3O4 — CID 91003626

IUPAC[(1S)-5-[3-[[2-chloro-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate
SMILESCCCC(=O)O[C@H]1CCc2cc(OCCCN(C)c3nc(Cl)ncc3-c3ccc(OC)cc3)ccc21
InChIInChI=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
InChIKeyPAIIEFGQCCRZGK-VWLOTQADSA-N
MW510.03 g/mol
LogP6.04
Rot. Bonds11

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 CID91003626
Molecular FormulaC28H32ClN3O4
Molecular Weight510.03 g/mol
Exact Mass509.21
IUPAC Name[(1S)-5-[3-[[2-chloro-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate
SMILESCCCC(=O)O[C@H]1CCc2cc(OCCCN(C)c3nc(Cl)ncc3-c3ccc(OC)cc3)ccc21
InChIInChI=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
InChIKeyPAIIEFGQCCRZGK-VWLOTQADSA-N
XLogP6.04
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.03
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).