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

C23H22FN5O2 — CID 42391277

IUPACN-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1C
InChIInChI=1S/C23H22FN5O2/c1-15-7-8-17(11-16(15)2)22(30)25-9-10-29-21-19(12-27-29)23(31)28(14-26-21)13-18-5-3-4-6-20(18)24/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,25,30)
InChIKeyAOIICEQLIMJYFC-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.83
Rot. Bonds6

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

N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethylbenzamide (PubChem CID 42391277) 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]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethylbenzamide
PubChem CID42391277
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]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1C
InChIInChI=1S/C23H22FN5O2/c1-15-7-8-17(11-16(15)2)22(30)25-9-10-29-21-19(12-27-29)23(31)28(14-26-21)13-18-5-3-4-6-20(18)24/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,25,30)
InChIKeyAOIICEQLIMJYFC-UHFFFAOYSA-N
XLogP2.83
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.83
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]-3,4-dimethylbenzamide?
The IUPAC name of N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethylbenzamide (CID 42391277) is N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1C.
What is the InChIKey of N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethylbenzamide?
The InChIKey is AOIICEQLIMJYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-15-7-8-17(11-16(15)2)22(30)25-9-10-29-21-19(12-27-29)23(31)28(14-26-21)13-18-5-3-4-6-20(18)24/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,25,30).
What are the key properties of N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethylbenzamide?
N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethylbenzamide has a molecular weight of 419.46 g/mol, XLogP of 2.83, 6 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]-3,4-dimethylbenzamide is sourced from PubChem (CID 42391277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).