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

C30H30FN5O3 — CID 171454888

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-methoxybenzonitrile
SMILESCOCC#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cc(=O)n(-c4ccc(C#N)c(OC)c4F)c(C)n3)CC1)C2
InChIInChI=1S/C30H30FN5O3/c1-19-34-25(16-26(37)36(19)24-9-8-22(18-32)28(39-3)27(24)31)35-12-10-30(11-13-35)17-21-7-6-20(5-4-14-38-2)15-23(21)29(30)33/h6-9,15-16,29H,10-14,17,33H2,1-3H3/t29-/m1/s1
InChIKeyQNKWGKBVNAXBGT-GDLZYMKVSA-N
MW527.60 g/mol
LogP3.40
Rot. Bonds4

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-methoxybenzonitrile

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 (PubChem CID 171454888) has the molecular formula C30H30FN5O3 and a molecular weight of 527.60 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-methoxybenzonitrile.

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-methoxybenzonitrile
PubChem CID171454888
Molecular FormulaC30H30FN5O3
Molecular Weight527.60 g/mol
Exact Mass527.23
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-methoxybenzonitrile
SMILESCOCC#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cc(=O)n(-c4ccc(C#N)c(OC)c4F)c(C)n3)CC1)C2
InChIInChI=1S/C30H30FN5O3/c1-19-34-25(16-26(37)36(19)24-9-8-22(18-32)28(39-3)27(24)31)35-12-10-30(11-13-35)17-21-7-6-20(5-4-14-38-2)15-23(21)29(30)33/h6-9,15-16,29H,10-14,17,33H2,1-3H3/t29-/m1/s1
InChIKeyQNKWGKBVNAXBGT-GDLZYMKVSA-N
XLogP3.40
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 53.40
H-Bond Donors ≤ 51
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-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methoxybenzonitrile?
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-methoxybenzonitrile (CID 171454888) 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-methoxybenzonitrile.
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-methoxybenzonitrile?
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-methoxybenzonitrile is COCC#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cc(=O)n(-c4ccc(C#N)c(OC)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-methoxybenzonitrile?
The InChIKey is QNKWGKBVNAXBGT-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H30FN5O3/c1-19-34-25(16-26(37)36(19)24-9-8-22(18-32)28(39-3)27(24)31)35-12-10-30(11-13-35)17-21-7-6-20(5-4-14-38-2)15-23(21)29(30)33/h6-9,15-16,29H,10-14,17,33H2,1-3H3/t29-/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-methoxybenzonitrile?
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 has a molecular weight of 527.60 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 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-methoxybenzonitrile is sourced from PubChem (CID 171454888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).