3-cyclopropyl-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-phenylpyrrolo[3,2-d]pyrimidin-4-one

C24H23N3OS — CID 46377083

IUPAC3-cyclopropyl-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-phenylpyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1cccc(CSc2nc3c(-c4ccccc4)cn(C)c3c(=O)n2C2CC2)c1
InChIInChI=1S/C24H23N3OS/c1-16-7-6-8-17(13-16)15-29-24-25-21-20(18-9-4-3-5-10-18)14-26(2)22(21)23(28)27(24)19-11-12-19/h3-10,13-14,19H,11-12,15H2,1-2H3
InChIKeyTTWSBKNEOWJFGJ-UHFFFAOYSA-N
MW401.54 g/mol
LogP5.34
Rot. Bonds5

About 3-cyclopropyl-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-phenylpyrrolo[3,2-d]pyrimidin-4-one

3-cyclopropyl-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-phenylpyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 46377083) has the molecular formula C24H23N3OS and a molecular weight of 401.54 g/mol. Its IUPAC name is 3-cyclopropyl-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-phenylpyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-phenylpyrrolo[3,2-d]pyrimidin-4-one
PubChem CID46377083
Molecular FormulaC24H23N3OS
Molecular Weight401.54 g/mol
Exact Mass401.16
IUPAC Name3-cyclopropyl-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-phenylpyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1cccc(CSc2nc3c(-c4ccccc4)cn(C)c3c(=O)n2C2CC2)c1
InChIInChI=1S/C24H23N3OS/c1-16-7-6-8-17(13-16)15-29-24-25-21-20(18-9-4-3-5-10-18)14-26(2)22(21)23(28)27(24)19-11-12-19/h3-10,13-14,19H,11-12,15H2,1-2H3
InChIKeyTTWSBKNEOWJFGJ-UHFFFAOYSA-N
XLogP5.34
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.54
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-phenylpyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-cyclopropyl-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-phenylpyrrolo[3,2-d]pyrimidin-4-one (CID 46377083) is 3-cyclopropyl-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-phenylpyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-cyclopropyl-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-phenylpyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-cyclopropyl-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-phenylpyrrolo[3,2-d]pyrimidin-4-one is Cc1cccc(CSc2nc3c(-c4ccccc4)cn(C)c3c(=O)n2C2CC2)c1.
What is the InChIKey of 3-cyclopropyl-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-phenylpyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is TTWSBKNEOWJFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3OS/c1-16-7-6-8-17(13-16)15-29-24-25-21-20(18-9-4-3-5-10-18)14-26(2)22(21)23(28)27(24)19-11-12-19/h3-10,13-14,19H,11-12,15H2,1-2H3.
What are the key properties of 3-cyclopropyl-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-phenylpyrrolo[3,2-d]pyrimidin-4-one?
3-cyclopropyl-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-phenylpyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 401.54 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-phenylpyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 46377083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).