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

C23H22FN5O2 — CID 42391349

IUPACN-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide
SMILESCc1cccc(CC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)c1
InChIInChI=1S/C23H22FN5O2/c1-16-5-4-6-17(11-16)12-21(30)25-9-10-29-22-19(13-27-29)23(31)28(15-26-22)14-18-7-2-3-8-20(18)24/h2-8,11,13,15H,9-10,12,14H2,1H3,(H,25,30)
InChIKeyKCTJRFSCFRVCOC-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.45
Rot. Bonds7

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

N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide (PubChem CID 42391349) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide
PubChem CID42391349
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC NameN-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide
SMILESCc1cccc(CC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)c1
InChIInChI=1S/C23H22FN5O2/c1-16-5-4-6-17(11-16)12-21(30)25-9-10-29-22-19(13-27-29)23(31)28(15-26-22)14-18-7-2-3-8-20(18)24/h2-8,11,13,15H,9-10,12,14H2,1H3,(H,25,30)
InChIKeyKCTJRFSCFRVCOC-UHFFFAOYSA-N
XLogP2.45
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide?
The IUPAC name of N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide (CID 42391349) is N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide.
What is the SMILES notation for N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide?
The canonical SMILES for N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide is Cc1cccc(CC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)c1.
What is the InChIKey of N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide?
The InChIKey is KCTJRFSCFRVCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-16-5-4-6-17(11-16)12-21(30)25-9-10-29-22-19(13-27-29)23(31)28(15-26-22)14-18-7-2-3-8-20(18)24/h2-8,11,13,15H,9-10,12,14H2,1H3,(H,25,30).
What are the key properties of N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide?
N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide has a molecular weight of 419.46 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide is sourced from PubChem (CID 42391349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).