4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrido[3,4-d]pyrimidine

C13H17N5O2S — CID 165433317

IUPAC4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrido[3,4-d]pyrimidine
SMILESCS(=O)(=O)N1CCCN(c2ncnc3cnccc23)CC1
InChIInChI=1S/C13H17N5O2S/c1-21(19,20)18-6-2-5-17(7-8-18)13-11-3-4-14-9-12(11)15-10-16-13/h3-4,9-10H,2,5-8H2,1H3
InChIKeyJQNURUROYHMEQB-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.50
Rot. Bonds2

About 4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrido[3,4-d]pyrimidine

4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrido[3,4-d]pyrimidine (PubChem CID 165433317) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrido[3,4-d]pyrimidine
PubChem CID165433317
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrido[3,4-d]pyrimidine
SMILESCS(=O)(=O)N1CCCN(c2ncnc3cnccc23)CC1
InChIInChI=1S/C13H17N5O2S/c1-21(19,20)18-6-2-5-17(7-8-18)13-11-3-4-14-9-12(11)15-10-16-13/h3-4,9-10H,2,5-8H2,1H3
InChIKeyJQNURUROYHMEQB-UHFFFAOYSA-N
XLogP0.50
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrido[3,4-d]pyrimidine?
The IUPAC name of 4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrido[3,4-d]pyrimidine (CID 165433317) is 4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrido[3,4-d]pyrimidine.
What is the SMILES notation for 4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrido[3,4-d]pyrimidine?
The canonical SMILES for 4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrido[3,4-d]pyrimidine is CS(=O)(=O)N1CCCN(c2ncnc3cnccc23)CC1.
What is the InChIKey of 4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrido[3,4-d]pyrimidine?
The InChIKey is JQNURUROYHMEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-21(19,20)18-6-2-5-17(7-8-18)13-11-3-4-14-9-12(11)15-10-16-13/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of 4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrido[3,4-d]pyrimidine?
4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrido[3,4-d]pyrimidine has a molecular weight of 307.38 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 165433317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).