1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N,N-dimethylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-2-amine

C22H27FN4 — CID 135099027

IUPAC1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N,N-dimethylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-2-amine
SMILESCN(C)c1ncc2c(n1)C1(CCCN(C/C=C/c3ccc(F)cc3)C1)CC2
InChIInChI=1S/C22H27FN4/c1-26(2)21-24-15-18-10-12-22(20(18)25-21)11-4-14-27(16-22)13-3-5-17-6-8-19(23)9-7-17/h3,5-9,15H,4,10-14,16H2,1-2H3/b5-3+
InChIKeyNYJQFUBLKPMTQV-HWKANZROSA-N
MW366.48 g/mol
LogP3.67
Rot. Bonds4

About 1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N,N-dimethylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-2-amine

1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N,N-dimethylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-2-amine (PubChem CID 135099027) has the molecular formula C22H27FN4 and a molecular weight of 366.48 g/mol. Its IUPAC name is 1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N,N-dimethylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-2-amine.

Molecular Properties

Compound Name1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N,N-dimethylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-2-amine
PubChem CID135099027
Molecular FormulaC22H27FN4
Molecular Weight366.48 g/mol
Exact Mass366.22
IUPAC Name1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N,N-dimethylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-2-amine
SMILESCN(C)c1ncc2c(n1)C1(CCCN(C/C=C/c3ccc(F)cc3)C1)CC2
InChIInChI=1S/C22H27FN4/c1-26(2)21-24-15-18-10-12-22(20(18)25-21)11-4-14-27(16-22)13-3-5-17-6-8-19(23)9-7-17/h3,5-9,15H,4,10-14,16H2,1-2H3/b5-3+
InChIKeyNYJQFUBLKPMTQV-HWKANZROSA-N
XLogP3.67
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N,N-dimethylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-2-amine?
The IUPAC name of 1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N,N-dimethylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-2-amine (CID 135099027) is 1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N,N-dimethylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-2-amine.
What is the SMILES notation for 1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N,N-dimethylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-2-amine?
The canonical SMILES for 1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N,N-dimethylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-2-amine is CN(C)c1ncc2c(n1)C1(CCCN(C/C=C/c3ccc(F)cc3)C1)CC2.
What is the InChIKey of 1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N,N-dimethylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-2-amine?
The InChIKey is NYJQFUBLKPMTQV-HWKANZROSA-N. The full InChI is InChI=1S/C22H27FN4/c1-26(2)21-24-15-18-10-12-22(20(18)25-21)11-4-14-27(16-22)13-3-5-17-6-8-19(23)9-7-17/h3,5-9,15H,4,10-14,16H2,1-2H3/b5-3+.
What are the key properties of 1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N,N-dimethylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-2-amine?
1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N,N-dimethylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-2-amine has a molecular weight of 366.48 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-N,N-dimethylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-2-amine is sourced from PubChem (CID 135099027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).