5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyrimidin-5-yl-3-pyridinyl)methyl]furan-2-carboxamide

C32H27N7O2 — CID 57393105

IUPAC5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyrimidin-5-yl-3-pyridinyl)methyl]furan-2-carboxamide
SMILESN#Cc1ccc(-c2ccc(C(=O)N(Cc3cccnc3-c3cncnc3)c3ccc(N4CCNCC4)cc3)o2)cc1
InChIInChI=1S/C32H27N7O2/c33-18-23-3-5-24(6-4-23)29-11-12-30(41-29)32(40)39(28-9-7-27(8-10-28)38-16-14-34-15-17-38)21-25-2-1-13-37-31(25)26-19-35-22-36-20-26/h1-13,19-20,22,34H,14-17,21H2
InChIKeyWGYUUPMIUJTERK-UHFFFAOYSA-N
MW541.62 g/mol
LogP4.93
Rot. Bonds7

About 5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyrimidin-5-yl-3-pyridinyl)methyl]furan-2-carboxamide

5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyrimidin-5-yl-3-pyridinyl)methyl]furan-2-carboxamide (PubChem CID 57393105) has the molecular formula C32H27N7O2 and a molecular weight of 541.62 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyrimidin-5-yl-3-pyridinyl)methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyrimidin-5-yl-3-pyridinyl)methyl]furan-2-carboxamide
PubChem CID57393105
Molecular FormulaC32H27N7O2
Molecular Weight541.62 g/mol
Exact Mass541.22
IUPAC Name5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyrimidin-5-yl-3-pyridinyl)methyl]furan-2-carboxamide
SMILESN#Cc1ccc(-c2ccc(C(=O)N(Cc3cccnc3-c3cncnc3)c3ccc(N4CCNCC4)cc3)o2)cc1
InChIInChI=1S/C32H27N7O2/c33-18-23-3-5-24(6-4-23)29-11-12-30(41-29)32(40)39(28-9-7-27(8-10-28)38-16-14-34-15-17-38)21-25-2-1-13-37-31(25)26-19-35-22-36-20-26/h1-13,19-20,22,34H,14-17,21H2
InChIKeyWGYUUPMIUJTERK-UHFFFAOYSA-N
XLogP4.93
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.62
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyrimidin-5-yl-3-pyridinyl)methyl]furan-2-carboxamide?
The IUPAC name of 5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyrimidin-5-yl-3-pyridinyl)methyl]furan-2-carboxamide (CID 57393105) is 5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyrimidin-5-yl-3-pyridinyl)methyl]furan-2-carboxamide.
What is the SMILES notation for 5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyrimidin-5-yl-3-pyridinyl)methyl]furan-2-carboxamide?
The canonical SMILES for 5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyrimidin-5-yl-3-pyridinyl)methyl]furan-2-carboxamide is N#Cc1ccc(-c2ccc(C(=O)N(Cc3cccnc3-c3cncnc3)c3ccc(N4CCNCC4)cc3)o2)cc1.
What is the InChIKey of 5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyrimidin-5-yl-3-pyridinyl)methyl]furan-2-carboxamide?
The InChIKey is WGYUUPMIUJTERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N7O2/c33-18-23-3-5-24(6-4-23)29-11-12-30(41-29)32(40)39(28-9-7-27(8-10-28)38-16-14-34-15-17-38)21-25-2-1-13-37-31(25)26-19-35-22-36-20-26/h1-13,19-20,22,34H,14-17,21H2.
What are the key properties of 5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyrimidin-5-yl-3-pyridinyl)methyl]furan-2-carboxamide?
5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyrimidin-5-yl-3-pyridinyl)methyl]furan-2-carboxamide has a molecular weight of 541.62 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyrimidin-5-yl-3-pyridinyl)methyl]furan-2-carboxamide is sourced from PubChem (CID 57393105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).