7-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrrolo[2,3-d]pyrimidine

C13H19N5O2S — CID 165435618

IUPAC7-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrrolo[2,3-d]pyrimidine
SMILESCn1ccc2c(N3CCCN(S(C)(=O)=O)CC3)ncnc21
InChIInChI=1S/C13H19N5O2S/c1-16-7-4-11-12(16)14-10-15-13(11)17-5-3-6-18(9-8-17)21(2,19)20/h4,7,10H,3,5-6,8-9H2,1-2H3
InChIKeyAQFSSXDBCHXIPJ-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.44
Rot. Bonds2

About 7-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrrolo[2,3-d]pyrimidine

7-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrrolo[2,3-d]pyrimidine (PubChem CID 165435618) has the molecular formula C13H19N5O2S and a molecular weight of 309.39 g/mol. Its IUPAC name is 7-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrrolo[2,3-d]pyrimidine
PubChem CID165435618
Molecular FormulaC13H19N5O2S
Molecular Weight309.39 g/mol
Exact Mass309.13
IUPAC Name7-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrrolo[2,3-d]pyrimidine
SMILESCn1ccc2c(N3CCCN(S(C)(=O)=O)CC3)ncnc21
InChIInChI=1S/C13H19N5O2S/c1-16-7-4-11-12(16)14-10-15-13(11)17-5-3-6-18(9-8-17)21(2,19)20/h4,7,10H,3,5-6,8-9H2,1-2H3
InChIKeyAQFSSXDBCHXIPJ-UHFFFAOYSA-N
XLogP0.44
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrrolo[2,3-d]pyrimidine (CID 165435618) is 7-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrrolo[2,3-d]pyrimidine is Cn1ccc2c(N3CCCN(S(C)(=O)=O)CC3)ncnc21.
What is the InChIKey of 7-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrrolo[2,3-d]pyrimidine?
The InChIKey is AQFSSXDBCHXIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-16-7-4-11-12(16)14-10-15-13(11)17-5-3-6-18(9-8-17)21(2,19)20/h4,7,10H,3,5-6,8-9H2,1-2H3.
What are the key properties of 7-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrrolo[2,3-d]pyrimidine?
7-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 309.39 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 165435618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).