2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-5-carbonitrile

C24H19F3N6O — CID 134137518

IUPAC2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-5-carbonitrile
SMILESN#Cc1ccc2oc(-c3nc(Nc4ccc(N5CCNCC5)cc4)ncc3C(F)(F)F)cc2c1
InChIInChI=1S/C24H19F3N6O/c25-24(26,27)19-14-30-23(31-17-2-4-18(5-3-17)33-9-7-29-8-10-33)32-22(19)21-12-16-11-15(13-28)1-6-20(16)34-21/h1-6,11-12,14,29H,7-10H2,(H,30,31,32)
InChIKeyHCFNKSWBMGNACO-UHFFFAOYSA-N
MW464.45 g/mol
LogP4.93
Rot. Bonds4

About 2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-5-carbonitrile

2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-5-carbonitrile (PubChem CID 134137518) has the molecular formula C24H19F3N6O and a molecular weight of 464.45 g/mol. Its IUPAC name is 2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-5-carbonitrile
PubChem CID134137518
Molecular FormulaC24H19F3N6O
Molecular Weight464.45 g/mol
Exact Mass464.16
IUPAC Name2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-5-carbonitrile
SMILESN#Cc1ccc2oc(-c3nc(Nc4ccc(N5CCNCC5)cc4)ncc3C(F)(F)F)cc2c1
InChIInChI=1S/C24H19F3N6O/c25-24(26,27)19-14-30-23(31-17-2-4-18(5-3-17)33-9-7-29-8-10-33)32-22(19)21-12-16-11-15(13-28)1-6-20(16)34-21/h1-6,11-12,14,29H,7-10H2,(H,30,31,32)
InChIKeyHCFNKSWBMGNACO-UHFFFAOYSA-N
XLogP4.93
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-5-carbonitrile?
The IUPAC name of 2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-5-carbonitrile (CID 134137518) is 2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-5-carbonitrile.
What is the SMILES notation for 2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-5-carbonitrile?
The canonical SMILES for 2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-5-carbonitrile is N#Cc1ccc2oc(-c3nc(Nc4ccc(N5CCNCC5)cc4)ncc3C(F)(F)F)cc2c1.
What is the InChIKey of 2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-5-carbonitrile?
The InChIKey is HCFNKSWBMGNACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O/c25-24(26,27)19-14-30-23(31-17-2-4-18(5-3-17)33-9-7-29-8-10-33)32-22(19)21-12-16-11-15(13-28)1-6-20(16)34-21/h1-6,11-12,14,29H,7-10H2,(H,30,31,32).
What are the key properties of 2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-5-carbonitrile?
2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-5-carbonitrile has a molecular weight of 464.45 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-5-carbonitrile is sourced from PubChem (CID 134137518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).