8-methyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C21H16N6OS — CID 16507616

IUPAC8-methyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccn2c(=O)cc(CSc3ncnc4c3cnn4-c3ccccc3)nc2c1
InChIInChI=1S/C21H16N6OS/c1-14-7-8-26-18(9-14)25-15(10-19(26)28)12-29-21-17-11-24-27(20(17)22-13-23-21)16-5-3-2-4-6-16/h2-11,13H,12H2,1H3
InChIKeyANWRSPYOZLOEEM-UHFFFAOYSA-N
MW400.47 g/mol
LogP3.42
Rot. Bonds4

About 8-methyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

8-methyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 16507616) has the molecular formula C21H16N6OS and a molecular weight of 400.47 g/mol. Its IUPAC name is 8-methyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name8-methyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID16507616
Molecular FormulaC21H16N6OS
Molecular Weight400.47 g/mol
Exact Mass400.11
IUPAC Name8-methyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccn2c(=O)cc(CSc3ncnc4c3cnn4-c3ccccc3)nc2c1
InChIInChI=1S/C21H16N6OS/c1-14-7-8-26-18(9-14)25-15(10-19(26)28)12-29-21-17-11-24-27(20(17)22-13-23-21)16-5-3-2-4-6-16/h2-11,13H,12H2,1H3
InChIKeyANWRSPYOZLOEEM-UHFFFAOYSA-N
XLogP3.42
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 8-methyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 16507616) is 8-methyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 8-methyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 8-methyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is Cc1ccn2c(=O)cc(CSc3ncnc4c3cnn4-c3ccccc3)nc2c1.
What is the InChIKey of 8-methyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is ANWRSPYOZLOEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6OS/c1-14-7-8-26-18(9-14)25-15(10-19(26)28)12-29-21-17-11-24-27(20(17)22-13-23-21)16-5-3-2-4-6-16/h2-11,13H,12H2,1H3.
What are the key properties of 8-methyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
8-methyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 400.47 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 16507616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).