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

C29H28FN5O3 — CID 171454645

IUPAC4-[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
SMILESCOCC#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cc(=O)n(-c4ccc(C#N)c(O)c4F)c(C)n3)CC1)C2
InChIInChI=1S/C29H28FN5O3/c1-18-33-24(15-25(36)35(18)23-8-7-21(17-31)27(37)26(23)30)34-11-9-29(10-12-34)16-20-6-5-19(4-3-13-38-2)14-22(20)28(29)32/h5-8,14-15,28,37H,9-13,16,32H2,1-2H3/t28-/m1/s1
InChIKeyNSQAAQVZMFMDKQ-MUUNZHRXSA-N
MW513.57 g/mol
LogP3.10
Rot. Bonds3

About 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

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 (PubChem CID 171454645) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID171454645
Molecular FormulaC29H28FN5O3
Molecular Weight513.57 g/mol
Exact Mass513.22
IUPAC Name4-[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
SMILESCOCC#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cc(=O)n(-c4ccc(C#N)c(O)c4F)c(C)n3)CC1)C2
InChIInChI=1S/C29H28FN5O3/c1-18-33-24(15-25(36)35(18)23-8-7-21(17-31)27(37)26(23)30)34-11-9-29(10-12-34)16-20-6-5-19(4-3-13-38-2)14-22(20)28(29)32/h5-8,14-15,28,37H,9-13,16,32H2,1-2H3/t28-/m1/s1
InChIKeyNSQAAQVZMFMDKQ-MUUNZHRXSA-N
XLogP3.10
TPSA117.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one
CID 171454634
6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(4-fluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one
CID 171454669
6-[(1S)-1-amino-6-[3-(dimethylamino)prop-1-ynyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one
CID 171454770
6-[(1S)-1-amino-6-(3-methoxyprop-1-ynyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,4-difluoro-3-methoxyphenyl)-2-methylpyrimidin-4-one
CID 171454776
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-methoxybenzonitrile
CID 171454888
4-[4-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-methyl-6-oxopyrimidin-1-yl]-3-fluoro-2-hydroxybenzonitrile
CID 171454894
6-[(1S)-1-amino-6-ethynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(3-methoxyphenyl)-2-methylpyrimidin-4-one
CID 171454622

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cc(=O)n(-c4ccc(C#N)c(O)c4F)c(C)n3)CC1)C2.
What is the InChIKey of 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?
The InChIKey is NSQAAQVZMFMDKQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H28FN5O3/c1-18-33-24(15-25(36)35(18)23-8-7-21(17-31)27(37)26(23)30)34-11-9-29(10-12-34)16-20-6-5-19(4-3-13-38-2)14-22(20)28(29)32/h5-8,14-15,28,37H,9-13,16,32H2,1-2H3/t28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 513.57 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171454645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).