5-[3-methyl-5-[(methylsulfanylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C15H17N5S — CID 156816541

IUPAC5-[3-methyl-5-[(methylsulfanylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCSNCc1cc(C)cc(-c2c[nH]c3ncnc(N)c23)c1
InChIInChI=1S/C15H17N5S/c1-9-3-10(6-20-21-2)5-11(4-9)12-7-17-15-13(12)14(16)18-8-19-15/h3-5,7-8,20H,6H2,1-2H3,(H3,16,17,18,19)
InChIKeyVEAFJYMJTHFVNJ-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.88
Rot. Bonds4

About 5-[3-methyl-5-[(methylsulfanylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

5-[3-methyl-5-[(methylsulfanylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 156816541) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is 5-[3-methyl-5-[(methylsulfanylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[3-methyl-5-[(methylsulfanylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID156816541
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name5-[3-methyl-5-[(methylsulfanylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCSNCc1cc(C)cc(-c2c[nH]c3ncnc(N)c23)c1
InChIInChI=1S/C15H17N5S/c1-9-3-10(6-20-21-2)5-11(4-9)12-7-17-15-13(12)14(16)18-8-19-15/h3-5,7-8,20H,6H2,1-2H3,(H3,16,17,18,19)
InChIKeyVEAFJYMJTHFVNJ-UHFFFAOYSA-N
XLogP2.88
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-5-[(methylsulfanylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-[3-methyl-5-[(methylsulfanylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 156816541) is 5-[3-methyl-5-[(methylsulfanylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-[3-methyl-5-[(methylsulfanylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-[3-methyl-5-[(methylsulfanylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CSNCc1cc(C)cc(-c2c[nH]c3ncnc(N)c23)c1.
What is the InChIKey of 5-[3-methyl-5-[(methylsulfanylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is VEAFJYMJTHFVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c1-9-3-10(6-20-21-2)5-11(4-9)12-7-17-15-13(12)14(16)18-8-19-15/h3-5,7-8,20H,6H2,1-2H3,(H3,16,17,18,19).
What are the key properties of 5-[3-methyl-5-[(methylsulfanylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
5-[3-methyl-5-[(methylsulfanylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 299.40 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-5-[(methylsulfanylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 156816541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).