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

C15H17N5S — CID 156816536

IUPAC7-methyl-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCSNCc1cccc(-c2cn(C)c3ncnc(N)c23)c1
InChIInChI=1S/C15H17N5S/c1-20-8-12(13-14(16)17-9-18-15(13)20)11-5-3-4-10(6-11)7-19-21-2/h3-6,8-9,19H,7H2,1-2H3,(H2,16,17,18)
InChIKeyCCMCSNLRLAHZQE-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.59
Rot. Bonds4

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

7-methyl-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 156816536) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is 7-methyl-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-methyl-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID156816536
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name7-methyl-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCSNCc1cccc(-c2cn(C)c3ncnc(N)c23)c1
InChIInChI=1S/C15H17N5S/c1-20-8-12(13-14(16)17-9-18-15(13)20)11-5-3-4-10(6-11)7-19-21-2/h3-6,8-9,19H,7H2,1-2H3,(H2,16,17,18)
InChIKeyCCMCSNLRLAHZQE-UHFFFAOYSA-N
XLogP2.59
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 7-methyl-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-methyl-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 156816536) is 7-methyl-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-methyl-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-methyl-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is CSNCc1cccc(-c2cn(C)c3ncnc(N)c23)c1.
What is the InChIKey of 7-methyl-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is CCMCSNLRLAHZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c1-20-8-12(13-14(16)17-9-18-15(13)20)11-5-3-4-10(6-11)7-19-21-2/h3-6,8-9,19H,7H2,1-2H3,(H2,16,17,18).
What are the key properties of 7-methyl-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-methyl-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 299.40 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 156816536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).