8-[4-[2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one

C21H22N6O3S — CID 137175000

IUPAC8-[4-[2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCN(CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H22N6O3S/c1-26(12-15-3-5-17(6-4-15)31(2,29)30)10-8-16-11-25-27(13-16)20-19-18(7-9-22-20)21(28)24-14-23-19/h3-7,9,11,13-14H,8,10,12H2,1-2H3,(H,23,24,28)
InChIKeyFGIPAHGTFZFKQH-UHFFFAOYSA-N
MW438.51 g/mol
LogP1.58
Rot. Bonds7

About 8-[4-[2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one

8-[4-[2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137175000) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 8-[4-[2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-[4-[2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137175000
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name8-[4-[2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCN(CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H22N6O3S/c1-26(12-15-3-5-17(6-4-15)31(2,29)30)10-8-16-11-25-27(13-16)20-19-18(7-9-22-20)21(28)24-14-23-19/h3-7,9,11,13-14H,8,10,12H2,1-2H3,(H,23,24,28)
InChIKeyFGIPAHGTFZFKQH-UHFFFAOYSA-N
XLogP1.58
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 8-[4-[2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137175000) is 8-[4-[2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-[4-[2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 8-[4-[2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one is CN(CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 8-[4-[2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is FGIPAHGTFZFKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-26(12-15-3-5-17(6-4-15)31(2,29)30)10-8-16-11-25-27(13-16)20-19-18(7-9-22-20)21(28)24-14-23-19/h3-7,9,11,13-14H,8,10,12H2,1-2H3,(H,23,24,28).
What are the key properties of 8-[4-[2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?
8-[4-[2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 438.51 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137175000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).