6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(3-methoxyphenyl)-2-methylpyrimidin-4-one

C27H28N4O2 — CID 171454622

IUPAC6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(3-methoxyphenyl)-2-methylpyrimidin-4-one
SMILESC#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cc(=O)n(-c4cccc(OC)c4)c(C)n3)CC1)C2
InChIInChI=1S/C27H28N4O2/c1-4-19-8-9-20-17-27(26(28)23(20)14-19)10-12-30(13-11-27)24-16-25(32)31(18(2)29-24)21-6-5-7-22(15-21)33-3/h1,5-9,14-16,26H,10-13,17,28H2,2-3H3/t26-/m1/s1
InChIKeyLLSCVERVMBVQTG-AREMUKBSSA-N
MW440.55 g/mol
LogP3.37
Rot. Bonds3

About 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(3-methoxyphenyl)-2-methylpyrimidin-4-one

6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(3-methoxyphenyl)-2-methylpyrimidin-4-one (PubChem CID 171454622) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(3-methoxyphenyl)-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(3-methoxyphenyl)-2-methylpyrimidin-4-one
PubChem CID171454622
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(3-methoxyphenyl)-2-methylpyrimidin-4-one
SMILESC#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cc(=O)n(-c4cccc(OC)c4)c(C)n3)CC1)C2
InChIInChI=1S/C27H28N4O2/c1-4-19-8-9-20-17-27(26(28)23(20)14-19)10-12-30(13-11-27)24-16-25(32)31(18(2)29-24)21-6-5-7-22(15-21)33-3/h1,5-9,14-16,26H,10-13,17,28H2,2-3H3/t26-/m1/s1
InChIKeyLLSCVERVMBVQTG-AREMUKBSSA-N
XLogP3.37
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(3-methoxyphenyl)-2-methylpyrimidin-4-one?
The IUPAC name of 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(3-methoxyphenyl)-2-methylpyrimidin-4-one (CID 171454622) is 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(3-methoxyphenyl)-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(3-methoxyphenyl)-2-methylpyrimidin-4-one?
The canonical SMILES for 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(3-methoxyphenyl)-2-methylpyrimidin-4-one is C#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cc(=O)n(-c4cccc(OC)c4)c(C)n3)CC1)C2.
What is the InChIKey of 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(3-methoxyphenyl)-2-methylpyrimidin-4-one?
The InChIKey is LLSCVERVMBVQTG-AREMUKBSSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-4-19-8-9-20-17-27(26(28)23(20)14-19)10-12-30(13-11-27)24-16-25(32)31(18(2)29-24)21-6-5-7-22(15-21)33-3/h1,5-9,14-16,26H,10-13,17,28H2,2-3H3/t26-/m1/s1.
What are the key properties of 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(3-methoxyphenyl)-2-methylpyrimidin-4-one?
6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(3-methoxyphenyl)-2-methylpyrimidin-4-one has a molecular weight of 440.55 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(3-methoxyphenyl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 171454622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).