4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[3-(difluoromethoxy)phenyl]methyl]piperazine-1-carboxamide

C25H23ClF2N6O2 — CID 90114759

IUPAC4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[3-(difluoromethoxy)phenyl]methyl]piperazine-1-carboxamide
SMILESO=C(NCc1cccc(OC(F)F)c1)N1CCN(c2ncnc3[nH]c(-c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C25H23ClF2N6O2/c26-18-6-4-17(5-7-18)21-13-20-22(32-21)30-15-31-23(20)33-8-10-34(11-9-33)25(35)29-14-16-2-1-3-19(12-16)36-24(27)28/h1-7,12-13,15,24H,8-11,14H2,(H,29,35)(H,30,31,32)
InChIKeyWPVSHLKORRTAKF-UHFFFAOYSA-N
MW512.95 g/mol
LogP4.91
Rot. Bonds6

About 4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[3-(difluoromethoxy)phenyl]methyl]piperazine-1-carboxamide

4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[3-(difluoromethoxy)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 90114759) has the molecular formula C25H23ClF2N6O2 and a molecular weight of 512.95 g/mol. Its IUPAC name is 4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[3-(difluoromethoxy)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[3-(difluoromethoxy)phenyl]methyl]piperazine-1-carboxamide
PubChem CID90114759
Molecular FormulaC25H23ClF2N6O2
Molecular Weight512.95 g/mol
Exact Mass512.15
IUPAC Name4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[3-(difluoromethoxy)phenyl]methyl]piperazine-1-carboxamide
SMILESO=C(NCc1cccc(OC(F)F)c1)N1CCN(c2ncnc3[nH]c(-c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C25H23ClF2N6O2/c26-18-6-4-17(5-7-18)21-13-20-22(32-21)30-15-31-23(20)33-8-10-34(11-9-33)25(35)29-14-16-2-1-3-19(12-16)36-24(27)28/h1-7,12-13,15,24H,8-11,14H2,(H,29,35)(H,30,31,32)
InChIKeyWPVSHLKORRTAKF-UHFFFAOYSA-N
XLogP4.91
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.95
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[3-(difluoromethoxy)phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[3-(difluoromethoxy)phenyl]methyl]piperazine-1-carboxamide (CID 90114759) is 4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[3-(difluoromethoxy)phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[3-(difluoromethoxy)phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[3-(difluoromethoxy)phenyl]methyl]piperazine-1-carboxamide is O=C(NCc1cccc(OC(F)F)c1)N1CCN(c2ncnc3[nH]c(-c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of 4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[3-(difluoromethoxy)phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is WPVSHLKORRTAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N6O2/c26-18-6-4-17(5-7-18)21-13-20-22(32-21)30-15-31-23(20)33-8-10-34(11-9-33)25(35)29-14-16-2-1-3-19(12-16)36-24(27)28/h1-7,12-13,15,24H,8-11,14H2,(H,29,35)(H,30,31,32).
What are the key properties of 4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[3-(difluoromethoxy)phenyl]methyl]piperazine-1-carboxamide?
4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[3-(difluoromethoxy)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 512.95 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[3-(difluoromethoxy)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 90114759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).