4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperazine-1-carboxamide

C26H27FN6O — CID 158454290

IUPAC4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperazine-1-carboxamide
SMILESCc1ccc([C@@H](C)NC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)CC2)cc1
InChIInChI=1S/C26H27FN6O/c1-17-3-5-19(6-4-17)18(2)30-26(34)33-13-11-32(12-14-33)25-22-15-23(31-24(22)28-16-29-25)20-7-9-21(27)10-8-20/h3-10,15-16,18H,11-14H2,1-2H3,(H,30,34)(H,28,29,31)/t18-/m1/s1
InChIKeyOWUNPYDEMDHXSU-GOSISDBHSA-N
MW458.54 g/mol
LogP4.67
Rot. Bonds4

About 4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperazine-1-carboxamide

4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperazine-1-carboxamide (PubChem CID 158454290) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is 4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperazine-1-carboxamide
PubChem CID158454290
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC Name4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperazine-1-carboxamide
SMILESCc1ccc([C@@H](C)NC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)CC2)cc1
InChIInChI=1S/C26H27FN6O/c1-17-3-5-19(6-4-17)18(2)30-26(34)33-13-11-32(12-14-33)25-22-15-23(31-24(22)28-16-29-25)20-7-9-21(27)10-8-20/h3-10,15-16,18H,11-14H2,1-2H3,(H,30,34)(H,28,29,31)/t18-/m1/s1
InChIKeyOWUNPYDEMDHXSU-GOSISDBHSA-N
XLogP4.67
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperazine-1-carboxamide 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-[(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
(2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxamide
CID 90114583
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-[(2-chlorophenyl)methyl]-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 160909800
(2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
CID 90114426
N-[(4-fluorophenyl)methyl]-4-[6-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 90137142
4-[6-(1,3-dimethylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 159155239
6-(4-fluorophenyl)-4-[4-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 118413947
N-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidine-1-carboxamide
CID 94647353
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-[3-(1-fluoroethoxy)phenyl]ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide;N-[(1S)-1-(3-fluorophenyl)ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-[6-(3-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide
CID 160994261
N-[(4-fluorophenyl)methyl]-4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 90114428

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperazine-1-carboxamide (CID 158454290) is 4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperazine-1-carboxamide is Cc1ccc([C@@H](C)NC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)CC2)cc1.
What is the InChIKey of 4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperazine-1-carboxamide?
The InChIKey is OWUNPYDEMDHXSU-GOSISDBHSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-17-3-5-19(6-4-17)18(2)30-26(34)33-13-11-32(12-14-33)25-22-15-23(31-24(22)28-16-29-25)20-7-9-21(27)10-8-20/h3-10,15-16,18H,11-14H2,1-2H3,(H,30,34)(H,28,29,31)/t18-/m1/s1.
What are the key properties of 4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperazine-1-carboxamide?
4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperazine-1-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 158454290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).