4-[6-(1,3-dimethylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide

C25H28FN7O — CID 159155239

IUPAC4-[6-(1,3-dimethylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
SMILESCc1nn(C)cc1C1=Cc2c(ncnc2N2CCN(C(=O)N[C@@H](C)c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C25H28FN7O/c1-16(18-4-6-20(26)7-5-18)29-25(34)33-10-8-32(9-11-33)24-21-12-19(13-23(21)27-15-28-24)22-14-31(3)30-17(22)2/h4-7,12,14-16H,8-11,13H2,1-3H3,(H,29,34)/t16-/m0/s1
InChIKeyLOABHVGVYIZPSO-INIZCTEOSA-N
MW461.55 g/mol
LogP3.35
Rot. Bonds4

About 4-[6-(1,3-dimethylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide

4-[6-(1,3-dimethylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide (PubChem CID 159155239) has the molecular formula C25H28FN7O and a molecular weight of 461.55 g/mol. Its IUPAC name is 4-[6-(1,3-dimethylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-(1,3-dimethylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
PubChem CID159155239
Molecular FormulaC25H28FN7O
Molecular Weight461.55 g/mol
Exact Mass461.23
IUPAC Name4-[6-(1,3-dimethylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
SMILESCc1nn(C)cc1C1=Cc2c(ncnc2N2CCN(C(=O)N[C@@H](C)c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C25H28FN7O/c1-16(18-4-6-20(26)7-5-18)29-25(34)33-10-8-32(9-11-33)24-21-12-19(13-23(21)27-15-28-24)22-14-31(3)30-17(22)2/h4-7,12,14-16H,8-11,13H2,1-3H3,(H,29,34)/t16-/m0/s1
InChIKeyLOABHVGVYIZPSO-INIZCTEOSA-N
XLogP3.35
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperazine-1-carboxamide
CID 158454290
4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide
CID 157171097
N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 73389456
4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 157097768
N-[1-(4-tert-butylphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 60543582
N-(1-phenylethyl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108988786
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 148773058
1-[6-(3-amino-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide
CID 118696858
N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 94659172
N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 90115104
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-3-oxo-1-pyridin-2-yl-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 59688489
N-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidine-1-carboxamide
CID 94647353

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1,3-dimethylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-[6-(1,3-dimethylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide (CID 159155239) is 4-[6-(1,3-dimethylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-(1,3-dimethylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[6-(1,3-dimethylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide is Cc1nn(C)cc1C1=Cc2c(ncnc2N2CCN(C(=O)N[C@@H](C)c3ccc(F)cc3)CC2)C1.
What is the InChIKey of 4-[6-(1,3-dimethylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide?
The InChIKey is LOABHVGVYIZPSO-INIZCTEOSA-N. The full InChI is InChI=1S/C25H28FN7O/c1-16(18-4-6-20(26)7-5-18)29-25(34)33-10-8-32(9-11-33)24-21-12-19(13-23(21)27-15-28-24)22-14-31(3)30-17(22)2/h4-7,12,14-16H,8-11,13H2,1-3H3,(H,29,34)/t16-/m0/s1.
What are the key properties of 4-[6-(1,3-dimethylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide?
4-[6-(1,3-dimethylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide has a molecular weight of 461.55 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1,3-dimethylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 159155239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).