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

C27H25FN6O — CID 157097768

IUPAC4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
SMILESC#Cc1ccc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5ccc(F)cc5)CC4)ncnc3[nH]2)cc1
InChIInChI=1S/C27H25FN6O/c1-3-19-4-6-21(7-5-19)24-16-23-25(32-24)29-17-30-26(23)33-12-14-34(15-13-33)27(35)31-18(2)20-8-10-22(28)11-9-20/h1,4-11,16-18H,12-15H2,2H3,(H,31,35)(H,29,30,32)/t18-/m0/s1
InChIKeyVMFKNWMBSLNRFB-SFHVURJKSA-N
MW468.54 g/mol
LogP4.34
Rot. Bonds4

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

4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide (PubChem CID 157097768) has the molecular formula C27H25FN6O and a molecular weight of 468.54 g/mol. Its IUPAC name is 4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
PubChem CID157097768
Molecular FormulaC27H25FN6O
Molecular Weight468.54 g/mol
Exact Mass468.21
IUPAC Name4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
SMILESC#Cc1ccc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5ccc(F)cc5)CC4)ncnc3[nH]2)cc1
InChIInChI=1S/C27H25FN6O/c1-3-19-4-6-21(7-5-19)24-16-23-25(32-24)29-17-30-26(23)33-12-14-34(15-13-33)27(35)31-18(2)20-8-10-22(28)11-9-20/h1,4-11,16-18H,12-15H2,2H3,(H,31,35)(H,29,30,32)/t18-/m0/s1
InChIKeyVMFKNWMBSLNRFB-SFHVURJKSA-N
XLogP4.34
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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
N-[(1S)-1-(4-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 73389456
(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
(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
N-[(2-chlorophenyl)methyl]-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 160909800
4-[6-(1,3-dimethylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 159155239
N-[(4-fluorophenyl)methyl]-4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 90114428
6-(4-ethynylphenyl)-4-[4-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 130455480
4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide
CID 157171097
1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(1-fluoroethoxy)phenyl]propan-1-one
CID 158543600

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide (CID 157097768) is 4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide is C#Cc1ccc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5ccc(F)cc5)CC4)ncnc3[nH]2)cc1.
What is the InChIKey of 4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide?
The InChIKey is VMFKNWMBSLNRFB-SFHVURJKSA-N. The full InChI is InChI=1S/C27H25FN6O/c1-3-19-4-6-21(7-5-19)24-16-23-25(32-24)29-17-30-26(23)33-12-14-34(15-13-33)27(35)31-18(2)20-8-10-22(28)11-9-20/h1,4-11,16-18H,12-15H2,2H3,(H,31,35)(H,29,30,32)/t18-/m0/s1.
What are the key properties of 4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide?
4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide has a molecular weight of 468.54 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 157097768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).