N-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-methylsulfanyl-5-propylpyrrolo[3,2-d]pyrimidin-4-amine

C19H23FN4S — CID 25025988

IUPACN-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-methylsulfanyl-5-propylpyrrolo[3,2-d]pyrimidin-4-amine
SMILESCCCn1c(C)c(C)c2nc(SC)nc(NCc3ccc(F)cc3)c21
InChIInChI=1S/C19H23FN4S/c1-5-10-24-13(3)12(2)16-17(24)18(23-19(22-16)25-4)21-11-14-6-8-15(20)9-7-14/h6-9H,5,10-11H2,1-4H3,(H,21,22,23)
InChIKeyLERNEIYYZHNKRF-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.93
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-methylsulfanyl-5-propylpyrrolo[3,2-d]pyrimidin-4-amine

N-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-methylsulfanyl-5-propylpyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 25025988) has the molecular formula C19H23FN4S and a molecular weight of 358.49 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-methylsulfanyl-5-propylpyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-methylsulfanyl-5-propylpyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID25025988
Molecular FormulaC19H23FN4S
Molecular Weight358.49 g/mol
Exact Mass358.16
IUPAC NameN-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-methylsulfanyl-5-propylpyrrolo[3,2-d]pyrimidin-4-amine
SMILESCCCn1c(C)c(C)c2nc(SC)nc(NCc3ccc(F)cc3)c21
InChIInChI=1S/C19H23FN4S/c1-5-10-24-13(3)12(2)16-17(24)18(23-19(22-16)25-4)21-11-14-6-8-15(20)9-7-14/h6-9H,5,10-11H2,1-4H3,(H,21,22,23)
InChIKeyLERNEIYYZHNKRF-UHFFFAOYSA-N
XLogP4.93
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-methylsulfanyl-5-propylpyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-methylsulfanyl-5-propylpyrrolo[3,2-d]pyrimidin-4-amine (CID 25025988) is N-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-methylsulfanyl-5-propylpyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-methylsulfanyl-5-propylpyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-methylsulfanyl-5-propylpyrrolo[3,2-d]pyrimidin-4-amine is CCCn1c(C)c(C)c2nc(SC)nc(NCc3ccc(F)cc3)c21.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-methylsulfanyl-5-propylpyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is LERNEIYYZHNKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4S/c1-5-10-24-13(3)12(2)16-17(24)18(23-19(22-16)25-4)21-11-14-6-8-15(20)9-7-14/h6-9H,5,10-11H2,1-4H3,(H,21,22,23).
What are the key properties of N-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-methylsulfanyl-5-propylpyrrolo[3,2-d]pyrimidin-4-amine?
N-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-methylsulfanyl-5-propylpyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 358.49 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-6,7-dimethyl-2-methylsulfanyl-5-propylpyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 25025988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).