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

C27H25ClN6O — CID 171454699

IUPAC2-amino-4-[4-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-methyl-6-oxopyrimidin-1-yl]-3-chlorobenzonitrile
SMILESC#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cc(=O)n(-c4ccc(C#N)c(N)c4Cl)c(C)n3)CC1)C2
InChIInChI=1S/C27H25ClN6O/c1-3-17-4-5-18-14-27(26(31)20(18)12-17)8-10-33(11-9-27)22-13-23(35)34(16(2)32-22)21-7-6-19(15-29)25(30)24(21)28/h1,4-7,12-13,26H,8-11,14,30-31H2,2H3/t26-/m1/s1
InChIKeyNHBQHPOOJROEAD-AREMUKBSSA-N
MW484.99 g/mol
LogP3.47
Rot. Bonds2

About 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

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 (PubChem CID 171454699) has the molecular formula C27H25ClN6O and a molecular weight of 484.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-amino-4-[4-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-methyl-6-oxopyrimidin-1-yl]-3-chlorobenzonitrile
PubChem CID171454699
Molecular FormulaC27H25ClN6O
Molecular Weight484.99 g/mol
Exact Mass484.18
IUPAC Name2-amino-4-[4-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-methyl-6-oxopyrimidin-1-yl]-3-chlorobenzonitrile
SMILESC#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cc(=O)n(-c4ccc(C#N)c(N)c4Cl)c(C)n3)CC1)C2
InChIInChI=1S/C27H25ClN6O/c1-3-17-4-5-18-14-27(26(31)20(18)12-17)8-10-33(11-9-27)22-13-23(35)34(16(2)32-22)21-7-6-19(15-29)25(30)24(21)28/h1,4-7,12-13,26H,8-11,14,30-31H2,2H3/t26-/m1/s1
InChIKeyNHBQHPOOJROEAD-AREMUKBSSA-N
XLogP3.47
TPSA113.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.99
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(2,5-dichlorophenyl)-2-methylpyrimidin-4-one
CID 171454632
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
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-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one
CID 158026583
(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
[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
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one
CID 146364423
[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
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
2-amino-3-(2,3-dichlorophenyl)-6-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrimidin-4-one
CID 155709884

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cc(=O)n(-c4ccc(C#N)c(N)c4Cl)c(C)n3)CC1)C2.
What is the InChIKey of 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?
The InChIKey is NHBQHPOOJROEAD-AREMUKBSSA-N. The full InChI is InChI=1S/C27H25ClN6O/c1-3-17-4-5-18-14-27(26(31)20(18)12-17)8-10-33(11-9-27)22-13-23(35)34(16(2)32-22)21-7-6-19(15-29)25(30)24(21)28/h1,4-7,12-13,26H,8-11,14,30-31H2,2H3/t26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 484.99 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171454699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).