4-[(4-methoxyphenyl)methylamino]-7-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one

C24H27N5O2S — CID 148779140

IUPAC4-[(4-methoxyphenyl)methylamino]-7-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCSc1nc(NCc2ccc(OC)cc2)c2c(n1)N(Cc1ccc(C)nc1)C(=O)C2
InChIInChI=1S/C24H27N5O2S/c1-4-11-32-24-27-22(26-13-17-7-9-19(31-3)10-8-17)20-12-21(30)29(23(20)28-24)15-18-6-5-16(2)25-14-18/h5-10,14H,4,11-13,15H2,1-3H3,(H,26,27,28)
InChIKeyOJYLJXDYKLEKKY-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.39
Rot. Bonds9

About 4-[(4-methoxyphenyl)methylamino]-7-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-[(4-methoxyphenyl)methylamino]-7-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 148779140) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methylamino]-7-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methylamino]-7-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID148779140
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name4-[(4-methoxyphenyl)methylamino]-7-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCSc1nc(NCc2ccc(OC)cc2)c2c(n1)N(Cc1ccc(C)nc1)C(=O)C2
InChIInChI=1S/C24H27N5O2S/c1-4-11-32-24-27-22(26-13-17-7-9-19(31-3)10-8-17)20-12-21(30)29(23(20)28-24)15-18-6-5-16(2)25-14-18/h5-10,14H,4,11-13,15H2,1-3H3,(H,26,27,28)
InChIKeyOJYLJXDYKLEKKY-UHFFFAOYSA-N
XLogP4.39
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-7-[(3,4-dichlorophenyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159835349
9-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one
CID 122671940
9-[(3,4-dichlorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one
CID 122671964
4-amino-7-[(6-methyl-3-pyridinyl)methyl]-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 147919325
6-amino-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-7H-purin-8-one
CID 122671882
N-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7,8-dihydropurin-6-amine
CID 154001905
3-fluoro-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 62735098
7-[(4-methoxyphenyl)methyl]-4-methyl-2-[(3R)-piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 124954625
1-[(4-methoxyphenyl)methyl]-7-methyl-3H-indol-2-one
CID 102315003
N-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-4-amine
CID 56969051
2-[1-(cyclopentanecarbonyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261627
7-[(4-chlorophenyl)methyl]-4-(ethylamino)-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 147133202

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methylamino]-7-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-[(4-methoxyphenyl)methylamino]-7-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 148779140) is 4-[(4-methoxyphenyl)methylamino]-7-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-[(4-methoxyphenyl)methylamino]-7-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-[(4-methoxyphenyl)methylamino]-7-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCSc1nc(NCc2ccc(OC)cc2)c2c(n1)N(Cc1ccc(C)nc1)C(=O)C2.
What is the InChIKey of 4-[(4-methoxyphenyl)methylamino]-7-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is OJYLJXDYKLEKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-4-11-32-24-27-22(26-13-17-7-9-19(31-3)10-8-17)20-12-21(30)29(23(20)28-24)15-18-6-5-16(2)25-14-18/h5-10,14H,4,11-13,15H2,1-3H3,(H,26,27,28).
What are the key properties of 4-[(4-methoxyphenyl)methylamino]-7-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-[(4-methoxyphenyl)methylamino]-7-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 449.58 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methylamino]-7-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 148779140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).