N-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide

C26H24FN7O2 — CID 42099816

IUPACN-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide
SMILESO=C(NCCn1ncc2c(N3CCN(c4ccc(F)cc4)CC3)ncnc21)c1cc2ccccc2o1
InChIInChI=1S/C26H24FN7O2/c27-19-5-7-20(8-6-19)32-11-13-33(14-12-32)24-21-16-31-34(25(21)30-17-29-24)10-9-28-26(35)23-15-18-3-1-2-4-22(18)36-23/h1-8,15-17H,9-14H2,(H,28,35)
InChIKeyITXQLHNUXMEOTH-UHFFFAOYSA-N
MW485.52 g/mol
LogP3.47
Rot. Bonds6

About N-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide

N-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide (PubChem CID 42099816) has the molecular formula C26H24FN7O2 and a molecular weight of 485.52 g/mol. Its IUPAC name is N-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide
PubChem CID42099816
Molecular FormulaC26H24FN7O2
Molecular Weight485.52 g/mol
Exact Mass485.20
IUPAC NameN-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide
SMILESO=C(NCCn1ncc2c(N3CCN(c4ccc(F)cc4)CC3)ncnc21)c1cc2ccccc2o1
InChIInChI=1S/C26H24FN7O2/c27-19-5-7-20(8-6-19)32-11-13-33(14-12-32)24-21-16-31-34(25(21)30-17-29-24)10-9-28-26(35)23-15-18-3-1-2-4-22(18)36-23/h1-8,15-17H,9-14H2,(H,28,35)
InChIKeyITXQLHNUXMEOTH-UHFFFAOYSA-N
XLogP3.47
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide (CID 42099816) is N-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide is O=C(NCCn1ncc2c(N3CCN(c4ccc(F)cc4)CC3)ncnc21)c1cc2ccccc2o1.
What is the InChIKey of N-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide?
The InChIKey is ITXQLHNUXMEOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O2/c27-19-5-7-20(8-6-19)32-11-13-33(14-12-32)24-21-16-31-34(25(21)30-17-29-24)10-9-28-26(35)23-15-18-3-1-2-4-22(18)36-23/h1-8,15-17H,9-14H2,(H,28,35).
What are the key properties of N-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide?
N-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide has a molecular weight of 485.52 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 42099816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).