(1S)-1'-[8-(2,3-dichlorophenyl)-7-ethylpurin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

C26H26Cl2N6 — CID 169100683

IUPAC(1S)-1'-[8-(2,3-dichlorophenyl)-7-ethylpurin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
SMILESCCn1c(-c2cccc(Cl)c2Cl)nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)ncc21
InChIInChI=1S/C26H26Cl2N6/c1-2-34-20-15-30-25(32-23(20)31-24(34)18-8-5-9-19(27)21(18)28)33-12-10-26(11-13-33)14-16-6-3-4-7-17(16)22(26)29/h3-9,15,22H,2,10-14,29H2,1H3/t22-/m1/s1
InChIKeyIESKKHKXGFOLLD-JOCHJYFZSA-N
MW493.44 g/mol
LogP5.66
Rot. Bonds3

About (1S)-1'-[8-(2,3-dichlorophenyl)-7-ethylpurin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

(1S)-1'-[8-(2,3-dichlorophenyl)-7-ethylpurin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (PubChem CID 169100683) has the molecular formula C26H26Cl2N6 and a molecular weight of 493.44 g/mol. Its IUPAC name is (1S)-1'-[8-(2,3-dichlorophenyl)-7-ethylpurin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

Molecular Properties

Compound Name(1S)-1'-[8-(2,3-dichlorophenyl)-7-ethylpurin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
PubChem CID169100683
Molecular FormulaC26H26Cl2N6
Molecular Weight493.44 g/mol
Exact Mass492.16
IUPAC Name(1S)-1'-[8-(2,3-dichlorophenyl)-7-ethylpurin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
SMILESCCn1c(-c2cccc(Cl)c2Cl)nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)ncc21
InChIInChI=1S/C26H26Cl2N6/c1-2-34-20-15-30-25(32-23(20)31-24(34)18-8-5-9-19(27)21(18)28)33-12-10-26(11-13-33)14-16-6-3-4-7-17(16)22(26)29/h3-9,15,22H,2,10-14,29H2,1H3/t22-/m1/s1
InChIKeyIESKKHKXGFOLLD-JOCHJYFZSA-N
XLogP5.66
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.44
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-1'-[8-(2,3-dichlorophenyl)-7-ethylpurin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
The IUPAC name of (1S)-1'-[8-(2,3-dichlorophenyl)-7-ethylpurin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (CID 169100683) is (1S)-1'-[8-(2,3-dichlorophenyl)-7-ethylpurin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.
What is the SMILES notation for (1S)-1'-[8-(2,3-dichlorophenyl)-7-ethylpurin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
The canonical SMILES for (1S)-1'-[8-(2,3-dichlorophenyl)-7-ethylpurin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is CCn1c(-c2cccc(Cl)c2Cl)nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)ncc21.
What is the InChIKey of (1S)-1'-[8-(2,3-dichlorophenyl)-7-ethylpurin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
The InChIKey is IESKKHKXGFOLLD-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H26Cl2N6/c1-2-34-20-15-30-25(32-23(20)31-24(34)18-8-5-9-19(27)21(18)28)33-12-10-26(11-13-33)14-16-6-3-4-7-17(16)22(26)29/h3-9,15,22H,2,10-14,29H2,1H3/t22-/m1/s1.
What are the key properties of (1S)-1'-[8-(2,3-dichlorophenyl)-7-ethylpurin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
(1S)-1'-[8-(2,3-dichlorophenyl)-7-ethylpurin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine has a molecular weight of 493.44 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1'-[8-(2,3-dichlorophenyl)-7-ethylpurin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is sourced from PubChem (CID 169100683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).