6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,5-dichlorophenyl)-2-methylpyrimidin-4-one

C26H24Cl2N4O — CID 171454632

IUPAC6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,5-dichlorophenyl)-2-methylpyrimidin-4-one
SMILESC#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cc(=O)n(-c4cc(Cl)ccc4Cl)c(C)n3)CC1)C2
InChIInChI=1S/C26H24Cl2N4O/c1-3-17-4-5-18-15-26(25(29)20(18)12-17)8-10-31(11-9-26)23-14-24(33)32(16(2)30-23)22-13-19(27)6-7-21(22)28/h1,4-7,12-14,25H,8-11,15,29H2,2H3/t25-/m1/s1
InChIKeyQOOXVQREUGCWBL-RUZDIDTESA-N
MW479.41 g/mol
LogP4.67
Rot. Bonds2

About 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,5-dichlorophenyl)-2-methylpyrimidin-4-one

6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,5-dichlorophenyl)-2-methylpyrimidin-4-one (PubChem CID 171454632) has the molecular formula C26H24Cl2N4O and a molecular weight of 479.41 g/mol. Its IUPAC name is 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,5-dichlorophenyl)-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,5-dichlorophenyl)-2-methylpyrimidin-4-one
PubChem CID171454632
Molecular FormulaC26H24Cl2N4O
Molecular Weight479.41 g/mol
Exact Mass478.13
IUPAC Name6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,5-dichlorophenyl)-2-methylpyrimidin-4-one
SMILESC#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cc(=O)n(-c4cc(Cl)ccc4Cl)c(C)n3)CC1)C2
InChIInChI=1S/C26H24Cl2N4O/c1-3-17-4-5-18-15-26(25(29)20(18)12-17)8-10-31(11-9-26)23-14-24(33)32(16(2)30-23)22-13-19(27)6-7-21(22)28/h1,4-7,12-14,25H,8-11,15,29H2,2H3/t25-/m1/s1
InChIKeyQOOXVQREUGCWBL-RUZDIDTESA-N
XLogP4.67
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylpyrimidin-4-one
CID 171454890
2-amino-4-[4-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-methyl-6-oxopyrimidin-1-yl]-3-chlorobenzonitrile
CID 171454699
4-[4-[(1S)-1-amino-6-(3-methoxyprop-1-ynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-methyl-6-oxopyrimidin-1-yl]-3-fluoro-2-hydroxybenzonitrile
CID 171454645
6-[(3R,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-6-fluorophenyl)-2-methylpyrimidin-4-one
CID 162369005
(R)-N-[(1S)-6-bromo-1'-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 170551994
6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one
CID 158026583
[1-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]-4-methylpiperidin-4-yl] carbamate
CID 175117123
3-(2,3-dichlorophenyl)-2-methyl-6-(4-oxopiperidin-1-yl)pyrimidin-4-one
CID 155165313
[1-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]-4-methylpiperidin-4-yl]carbamic acid
CID 146345882
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-methyl-3-phenylpyrimidin-4-one
CID 155165157
3-(2-bromo-3-chlorophenyl)-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
CID 153403402
1-[(1S)-1'-[1-(2,3-dichlorophenyl)-2-methyl-6-oxopyrimidin-4-yl]spiro[1,3-dihydropyrrolizine-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 171768826

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,5-dichlorophenyl)-2-methylpyrimidin-4-one?
The IUPAC name of 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,5-dichlorophenyl)-2-methylpyrimidin-4-one (CID 171454632) is 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-2-methylpyrimidin-4-one?
The canonical SMILES for 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,5-dichlorophenyl)-2-methylpyrimidin-4-one is C#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cc(=O)n(-c4cc(Cl)ccc4Cl)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-(2,5-dichlorophenyl)-2-methylpyrimidin-4-one?
The InChIKey is QOOXVQREUGCWBL-RUZDIDTESA-N. The full InChI is InChI=1S/C26H24Cl2N4O/c1-3-17-4-5-18-15-26(25(29)20(18)12-17)8-10-31(11-9-26)23-14-24(33)32(16(2)30-23)22-13-19(27)6-7-21(22)28/h1,4-7,12-14,25H,8-11,15,29H2,2H3/t25-/m1/s1.
What are the key properties of 6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,5-dichlorophenyl)-2-methylpyrimidin-4-one?
6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,5-dichlorophenyl)-2-methylpyrimidin-4-one has a molecular weight of 479.41 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 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-(2,5-dichlorophenyl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 171454632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).