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

C23H22FN5O2 — CID 40908768

IUPACN-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc(F)c4)cnc32)cc1C
InChIInChI=1S/C23H22FN5O2/c1-15-6-7-18(10-16(15)2)22(30)25-8-9-29-21-20(12-27-29)23(31)28(14-26-21)13-17-4-3-5-19(24)11-17/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,25,30)
InChIKeyVVRVUDPPYZKVQS-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.83
Rot. Bonds6

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

N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethylbenzamide (PubChem CID 40908768) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethylbenzamide
PubChem CID40908768
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC NameN-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc(F)c4)cnc32)cc1C
InChIInChI=1S/C23H22FN5O2/c1-15-6-7-18(10-16(15)2)22(30)25-8-9-29-21-20(12-27-29)23(31)28(14-26-21)13-17-4-3-5-19(24)11-17/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,25,30)
InChIKeyVVRVUDPPYZKVQS-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-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethylbenzamide (CID 40908768) is N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc(F)c4)cnc32)cc1C.
What is the InChIKey of N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethylbenzamide?
The InChIKey is VVRVUDPPYZKVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-15-6-7-18(10-16(15)2)22(30)25-8-9-29-21-20(12-27-29)23(31)28(14-26-21)13-17-4-3-5-19(24)11-17/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,25,30).
What are the key properties of N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethylbenzamide?
N-[2-[5-[(3-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-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 40908768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).