3-(cyclopropylmethyl)-8-methoxy-1-[(4-methylphenyl)methyl]purino[7,8-a]pyridine-2,4-dione

C22H22N4O3 — CID 24878975

IUPAC3-(cyclopropylmethyl)-8-methoxy-1-[(4-methylphenyl)methyl]purino[7,8-a]pyridine-2,4-dione
SMILESCOc1ccn2c(c1)nc1c2c(=O)n(CC2CC2)c(=O)n1Cc1ccc(C)cc1
InChIInChI=1S/C22H22N4O3/c1-14-3-5-15(6-4-14)12-25-20-19(21(27)26(22(25)28)13-16-7-8-16)24-10-9-17(29-2)11-18(24)23-20/h3-6,9-11,16H,7-8,12-13H2,1-2H3
InChIKeyIALMQIWGAXGPMA-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.59
Rot. Bonds5

About 3-(cyclopropylmethyl)-8-methoxy-1-[(4-methylphenyl)methyl]purino[7,8-a]pyridine-2,4-dione

3-(cyclopropylmethyl)-8-methoxy-1-[(4-methylphenyl)methyl]purino[7,8-a]pyridine-2,4-dione (PubChem CID 24878975) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-8-methoxy-1-[(4-methylphenyl)methyl]purino[7,8-a]pyridine-2,4-dione.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-8-methoxy-1-[(4-methylphenyl)methyl]purino[7,8-a]pyridine-2,4-dione
PubChem CID24878975
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name3-(cyclopropylmethyl)-8-methoxy-1-[(4-methylphenyl)methyl]purino[7,8-a]pyridine-2,4-dione
SMILESCOc1ccn2c(c1)nc1c2c(=O)n(CC2CC2)c(=O)n1Cc1ccc(C)cc1
InChIInChI=1S/C22H22N4O3/c1-14-3-5-15(6-4-14)12-25-20-19(21(27)26(22(25)28)13-16-7-8-16)24-10-9-17(29-2)11-18(24)23-20/h3-6,9-11,16H,7-8,12-13H2,1-2H3
InChIKeyIALMQIWGAXGPMA-UHFFFAOYSA-N
XLogP2.59
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-8-methoxy-1-[(4-methylphenyl)methyl]purino[7,8-a]pyridine-2,4-dione?
The IUPAC name of 3-(cyclopropylmethyl)-8-methoxy-1-[(4-methylphenyl)methyl]purino[7,8-a]pyridine-2,4-dione (CID 24878975) is 3-(cyclopropylmethyl)-8-methoxy-1-[(4-methylphenyl)methyl]purino[7,8-a]pyridine-2,4-dione.
What is the SMILES notation for 3-(cyclopropylmethyl)-8-methoxy-1-[(4-methylphenyl)methyl]purino[7,8-a]pyridine-2,4-dione?
The canonical SMILES for 3-(cyclopropylmethyl)-8-methoxy-1-[(4-methylphenyl)methyl]purino[7,8-a]pyridine-2,4-dione is COc1ccn2c(c1)nc1c2c(=O)n(CC2CC2)c(=O)n1Cc1ccc(C)cc1.
What is the InChIKey of 3-(cyclopropylmethyl)-8-methoxy-1-[(4-methylphenyl)methyl]purino[7,8-a]pyridine-2,4-dione?
The InChIKey is IALMQIWGAXGPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-14-3-5-15(6-4-14)12-25-20-19(21(27)26(22(25)28)13-16-7-8-16)24-10-9-17(29-2)11-18(24)23-20/h3-6,9-11,16H,7-8,12-13H2,1-2H3.
What are the key properties of 3-(cyclopropylmethyl)-8-methoxy-1-[(4-methylphenyl)methyl]purino[7,8-a]pyridine-2,4-dione?
3-(cyclopropylmethyl)-8-methoxy-1-[(4-methylphenyl)methyl]purino[7,8-a]pyridine-2,4-dione has a molecular weight of 390.44 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-8-methoxy-1-[(4-methylphenyl)methyl]purino[7,8-a]pyridine-2,4-dione is sourced from PubChem (CID 24878975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).