2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C15H17N5O3S — CID 154648808

IUPAC2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(S(C)(=O)=O)cc2OC)nc2[nH]ccc12
InChIInChI=1S/C15H17N5O3S/c1-16-13-10-6-7-17-14(10)20-15(19-13)18-11-5-4-9(24(3,21)22)8-12(11)23-2/h4-8H,1-3H3,(H3,16,17,18,19,20)
InChIKeyDYIYOELLKNIROA-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.16
Rot. Bonds5

About 2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 154648808) has the molecular formula C15H17N5O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID154648808
Molecular FormulaC15H17N5O3S
Molecular Weight347.40 g/mol
Exact Mass347.11
IUPAC Name2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(S(C)(=O)=O)cc2OC)nc2[nH]ccc12
InChIInChI=1S/C15H17N5O3S/c1-16-13-10-6-7-17-14(10)20-15(19-13)18-11-5-4-9(24(3,21)22)8-12(11)23-2/h4-8H,1-3H3,(H3,16,17,18,19,20)
InChIKeyDYIYOELLKNIROA-UHFFFAOYSA-N
XLogP2.16
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 154648808) is 2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CNc1nc(Nc2ccc(S(C)(=O)=O)cc2OC)nc2[nH]ccc12.
What is the InChIKey of 2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is DYIYOELLKNIROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3S/c1-16-13-10-6-7-17-14(10)20-15(19-13)18-11-5-4-9(24(3,21)22)8-12(11)23-2/h4-8H,1-3H3,(H3,16,17,18,19,20).
What are the key properties of 2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 347.40 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 154648808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).