1-[4-[2-amino-7-(4-fluorophenyl)-5H-cyclohepta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone

C21H22FN5O — CID 143612057

IUPAC1-[4-[2-amino-7-(4-fluorophenyl)-5H-cyclohepta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(N)nc3c2CC=C(c2ccc(F)cc2)C=C3)CC1
InChIInChI=1S/C21H22FN5O/c1-14(28)26-10-12-27(13-11-26)20-18-8-4-16(15-2-6-17(22)7-3-15)5-9-19(18)24-21(23)25-20/h2-7,9H,8,10-13H2,1H3,(H2,23,24,25)
InChIKeyMHXSXKIOUYTCQV-UHFFFAOYSA-N
MW379.44 g/mol
LogP2.52
Rot. Bonds2

About 1-[4-[2-amino-7-(4-fluorophenyl)-5H-cyclohepta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[2-amino-7-(4-fluorophenyl)-5H-cyclohepta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 143612057) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-[4-[2-amino-7-(4-fluorophenyl)-5H-cyclohepta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-amino-7-(4-fluorophenyl)-5H-cyclohepta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID143612057
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name1-[4-[2-amino-7-(4-fluorophenyl)-5H-cyclohepta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(N)nc3c2CC=C(c2ccc(F)cc2)C=C3)CC1
InChIInChI=1S/C21H22FN5O/c1-14(28)26-10-12-27(13-11-26)20-18-8-4-16(15-2-6-17(22)7-3-15)5-9-19(18)24-21(23)25-20/h2-7,9H,8,10-13H2,1H3,(H2,23,24,25)
InChIKeyMHXSXKIOUYTCQV-UHFFFAOYSA-N
XLogP2.52
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-amino-7-(4-fluorophenyl)-5H-cyclohepta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

N-benzyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 950649
14-Fluoro-6-(piperazin-1-yl)-3,5-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine
CID 25128824
9-phenyl-4-(piperazin-1-yl)-5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-2-amine
CID 25129169
4-(4-Methylpiperazin-1-yl)-6-phenylpyrimidin-2-amine
CID 25129523
N-{2-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-1,2,3,4-tetrahydroquinolin-1-yl]ethyl}acetamide
CID 23628222
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid (3-trifluoromethyl-phenyl)-amide
CID 655169
N-[3-fluoro-4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 118716420
2-(4,6-Dimethyl-pyrimidin-2-ylamino)-3-p-tolyl-3,5-dihydro-imidazol-4-one
CID 915125
2-Pyrimidinamine, 4-phenyl-6-(1-piperidinyl)-
CID 879133
1-(6-Methyl-2-phenyl-pyrimidin-4-yl)-piperidine-4-carboxylic acid amide
CID 1448091
2-(4-Methylpiperazin-1-yl)-4-phenyl-6-(trifluoromethyl)pyrimidine
CID 4412075
1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-phenylpyrimidin-2(1H)-one
CID 10369220

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-7-(4-fluorophenyl)-5H-cyclohepta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-amino-7-(4-fluorophenyl)-5H-cyclohepta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 143612057) is 1-[4-[2-amino-7-(4-fluorophenyl)-5H-cyclohepta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-amino-7-(4-fluorophenyl)-5H-cyclohepta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-amino-7-(4-fluorophenyl)-5H-cyclohepta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(N)nc3c2CC=C(c2ccc(F)cc2)C=C3)CC1.
What is the InChIKey of 1-[4-[2-amino-7-(4-fluorophenyl)-5H-cyclohepta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is MHXSXKIOUYTCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O/c1-14(28)26-10-12-27(13-11-26)20-18-8-4-16(15-2-6-17(22)7-3-15)5-9-19(18)24-21(23)25-20/h2-7,9H,8,10-13H2,1H3,(H2,23,24,25).
What are the key properties of 1-[4-[2-amino-7-(4-fluorophenyl)-5H-cyclohepta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[2-amino-7-(4-fluorophenyl)-5H-cyclohepta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 379.44 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-7-(4-fluorophenyl)-5H-cyclohepta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 143612057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).