N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,5-dimethylfuran-3-carboxamide

C21H20FN5O3 — CID 45497699

IUPACN-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)NCCn2ncc3c(=O)n(Cc4ccc(F)cc4)cnc32)c(C)o1
InChIInChI=1S/C21H20FN5O3/c1-13-9-17(14(2)30-13)20(28)23-7-8-27-19-18(10-25-27)21(29)26(12-24-19)11-15-3-5-16(22)6-4-15/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,28)
InChIKeyBSXHFTBRWWVHOB-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.42
Rot. Bonds6

About N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,5-dimethylfuran-3-carboxamide

N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,5-dimethylfuran-3-carboxamide (PubChem CID 45497699) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,5-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,5-dimethylfuran-3-carboxamide
PubChem CID45497699
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC NameN-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)NCCn2ncc3c(=O)n(Cc4ccc(F)cc4)cnc32)c(C)o1
InChIInChI=1S/C21H20FN5O3/c1-13-9-17(14(2)30-13)20(28)23-7-8-27-19-18(10-25-27)21(29)26(12-24-19)11-15-3-5-16(22)6-4-15/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,28)
InChIKeyBSXHFTBRWWVHOB-UHFFFAOYSA-N
XLogP2.42
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,5-dimethylfuran-3-carboxamide?
The IUPAC name of N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,5-dimethylfuran-3-carboxamide (CID 45497699) is N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,5-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,5-dimethylfuran-3-carboxamide?
The canonical SMILES for N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,5-dimethylfuran-3-carboxamide is Cc1cc(C(=O)NCCn2ncc3c(=O)n(Cc4ccc(F)cc4)cnc32)c(C)o1.
What is the InChIKey of N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,5-dimethylfuran-3-carboxamide?
The InChIKey is BSXHFTBRWWVHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-13-9-17(14(2)30-13)20(28)23-7-8-27-19-18(10-25-27)21(29)26(12-24-19)11-15-3-5-16(22)6-4-15/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,28).
What are the key properties of N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,5-dimethylfuran-3-carboxamide?
N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,5-dimethylfuran-3-carboxamide has a molecular weight of 409.42 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,5-dimethylfuran-3-carboxamide is sourced from PubChem (CID 45497699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).