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

C26H27FN6O2 — CID 90114806

IUPAC4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
SMILESCOc1cccc([C@H](C)NC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)CC2)c1
InChIInChI=1S/C26H27FN6O2/c1-17(19-4-3-5-21(14-19)35-2)30-26(34)33-12-10-32(11-13-33)25-22-15-23(31-24(22)28-16-29-25)18-6-8-20(27)9-7-18/h3-9,14-17H,10-13H2,1-2H3,(H,30,34)(H,28,29,31)/t17-/m0/s1
InChIKeyKAJLNAWUVNCDAM-KRWDZBQOSA-N
MW474.54 g/mol
LogP4.37
Rot. Bonds5

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

4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide (PubChem CID 90114806) has the molecular formula C26H27FN6O2 and a molecular weight of 474.54 g/mol. Its IUPAC name is 4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
PubChem CID90114806
Molecular FormulaC26H27FN6O2
Molecular Weight474.54 g/mol
Exact Mass474.22
IUPAC Name4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
SMILESCOc1cccc([C@H](C)NC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)CC2)c1
InChIInChI=1S/C26H27FN6O2/c1-17(19-4-3-5-21(14-19)35-2)30-26(34)33-12-10-32(11-13-33)25-22-15-23(31-24(22)28-16-29-25)18-6-8-20(27)9-7-18/h3-9,14-17H,10-13H2,1-2H3,(H,30,34)(H,28,29,31)/t17-/m0/s1
InChIKeyKAJLNAWUVNCDAM-KRWDZBQOSA-N
XLogP4.37
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide (CID 90114806) is 4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide is COc1cccc([C@H](C)NC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)CC2)c1.
What is the InChIKey of 4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide?
The InChIKey is KAJLNAWUVNCDAM-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H27FN6O2/c1-17(19-4-3-5-21(14-19)35-2)30-26(34)33-12-10-32(11-13-33)25-22-15-23(31-24(22)28-16-29-25)18-6-8-20(27)9-7-18/h3-9,14-17H,10-13H2,1-2H3,(H,30,34)(H,28,29,31)/t17-/m0/s1.
What are the key properties of 4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide?
4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide has a molecular weight of 474.54 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 90114806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).