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

C22H20FN5O3 — CID 40908772

IUPACN-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc(F)c4)cnc32)cc1
InChIInChI=1S/C22H20FN5O3/c1-31-18-7-5-16(6-8-18)21(29)24-9-10-28-20-19(12-26-28)22(30)27(14-25-20)13-15-3-2-4-17(23)11-15/h2-8,11-12,14H,9-10,13H2,1H3,(H,24,29)
InChIKeyPYJNEVHXHHDJRA-UHFFFAOYSA-N
MW421.43 g/mol
LogP2.22
Rot. Bonds7

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

N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-methoxybenzamide (PubChem CID 40908772) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-methoxybenzamide
PubChem CID40908772
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC NameN-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc(F)c4)cnc32)cc1
InChIInChI=1S/C22H20FN5O3/c1-31-18-7-5-16(6-8-18)21(29)24-9-10-28-20-19(12-26-28)22(30)27(14-25-20)13-15-3-2-4-17(23)11-15/h2-8,11-12,14H,9-10,13H2,1H3,(H,24,29)
InChIKeyPYJNEVHXHHDJRA-UHFFFAOYSA-N
XLogP2.22
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-methoxybenzamide (CID 40908772) is N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc(F)c4)cnc32)cc1.
What is the InChIKey of N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-methoxybenzamide?
The InChIKey is PYJNEVHXHHDJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3/c1-31-18-7-5-16(6-8-18)21(29)24-9-10-28-20-19(12-26-28)22(30)27(14-25-20)13-15-3-2-4-17(23)11-15/h2-8,11-12,14H,9-10,13H2,1H3,(H,24,29).
What are the key properties of N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-methoxybenzamide?
N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-methoxybenzamide has a molecular weight of 421.43 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 40908772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).