7-benzylsulfonyl-2-methyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C14H17N5O2S — CID 168916641

IUPAC7-benzylsulfonyl-2-methyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCC1(N)N=C(N)c2ccn(S(=O)(=O)Cc3ccccc3)c2N1
InChIInChI=1S/C14H17N5O2S/c1-14(16)17-12(15)11-7-8-19(13(11)18-14)22(20,21)9-10-5-3-2-4-6-10/h2-8,18H,9,16H2,1H3,(H2,15,17)
InChIKeyHMTYQLUABXIAJN-UHFFFAOYSA-N
MW319.39 g/mol
LogP0.63
Rot. Bonds3

About 7-benzylsulfonyl-2-methyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

7-benzylsulfonyl-2-methyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 168916641) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is 7-benzylsulfonyl-2-methyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name7-benzylsulfonyl-2-methyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID168916641
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name7-benzylsulfonyl-2-methyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCC1(N)N=C(N)c2ccn(S(=O)(=O)Cc3ccccc3)c2N1
InChIInChI=1S/C14H17N5O2S/c1-14(16)17-12(15)11-7-8-19(13(11)18-14)22(20,21)9-10-5-3-2-4-6-10/h2-8,18H,9,16H2,1H3,(H2,15,17)
InChIKeyHMTYQLUABXIAJN-UHFFFAOYSA-N
XLogP0.63
TPSA115.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)methanamine;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 7-benzylsulfonyl-2-methyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 7-benzylsulfonyl-2-methyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 168916641) is 7-benzylsulfonyl-2-methyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 7-benzylsulfonyl-2-methyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 7-benzylsulfonyl-2-methyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CC1(N)N=C(N)c2ccn(S(=O)(=O)Cc3ccccc3)c2N1.
What is the InChIKey of 7-benzylsulfonyl-2-methyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is HMTYQLUABXIAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-14(16)17-12(15)11-7-8-19(13(11)18-14)22(20,21)9-10-5-3-2-4-6-10/h2-8,18H,9,16H2,1H3,(H2,15,17).
What are the key properties of 7-benzylsulfonyl-2-methyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
7-benzylsulfonyl-2-methyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 319.39 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzylsulfonyl-2-methyl-1H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 168916641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).