3-anilino-6-ethyl-1-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C21H21N5O2 — CID 136953483

IUPAC3-anilino-6-ethyl-1-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nc2c(c(Nc3ccccc3)nn2Cc2ccc(OC)cc2)c(=O)[nH]1
InChIInChI=1S/C21H21N5O2/c1-3-17-23-20-18(21(27)24-17)19(22-15-7-5-4-6-8-15)25-26(20)13-14-9-11-16(28-2)12-10-14/h4-12H,3,13H2,1-2H3,(H,22,25)(H,23,24,27)
InChIKeyMOVPFMYCXPWERA-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.48
Rot. Bonds6

About 3-anilino-6-ethyl-1-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

3-anilino-6-ethyl-1-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136953483) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-anilino-6-ethyl-1-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-anilino-6-ethyl-1-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136953483
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name3-anilino-6-ethyl-1-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nc2c(c(Nc3ccccc3)nn2Cc2ccc(OC)cc2)c(=O)[nH]1
InChIInChI=1S/C21H21N5O2/c1-3-17-23-20-18(21(27)24-17)19(22-15-7-5-4-6-8-15)25-26(20)13-14-9-11-16(28-2)12-10-14/h4-12H,3,13H2,1-2H3,(H,22,25)(H,23,24,27)
InChIKeyMOVPFMYCXPWERA-UHFFFAOYSA-N
XLogP3.48
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-6-ethyl-1-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-anilino-6-ethyl-1-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136953483) is 3-anilino-6-ethyl-1-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-anilino-6-ethyl-1-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-anilino-6-ethyl-1-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCc1nc2c(c(Nc3ccccc3)nn2Cc2ccc(OC)cc2)c(=O)[nH]1.
What is the InChIKey of 3-anilino-6-ethyl-1-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is MOVPFMYCXPWERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-3-17-23-20-18(21(27)24-17)19(22-15-7-5-4-6-8-15)25-26(20)13-14-9-11-16(28-2)12-10-14/h4-12H,3,13H2,1-2H3,(H,22,25)(H,23,24,27).
What are the key properties of 3-anilino-6-ethyl-1-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-anilino-6-ethyl-1-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 375.43 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-6-ethyl-1-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136953483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).