4-(3-aminocyclobutyl)-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine

C14H24N6O2S — CID 91798018

IUPAC4-(3-aminocyclobutyl)-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCCN(c2cc(C3CC(N)C3)nc(N)n2)CC1
InChIInChI=1S/C14H24N6O2S/c1-23(21,22)20-4-2-3-19(5-6-20)13-9-12(17-14(16)18-13)10-7-11(15)8-10/h9-11H,2-8,15H2,1H3,(H2,16,17,18)
InChIKeyNUHKREWKIZIDLK-UHFFFAOYSA-N
MW340.45 g/mol
LogP-0.26
Rot. Bonds3

About 4-(3-aminocyclobutyl)-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine

4-(3-aminocyclobutyl)-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine (PubChem CID 91798018) has the molecular formula C14H24N6O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 4-(3-aminocyclobutyl)-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-aminocyclobutyl)-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine
PubChem CID91798018
Molecular FormulaC14H24N6O2S
Molecular Weight340.45 g/mol
Exact Mass340.17
IUPAC Name4-(3-aminocyclobutyl)-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCCN(c2cc(C3CC(N)C3)nc(N)n2)CC1
InChIInChI=1S/C14H24N6O2S/c1-23(21,22)20-4-2-3-19(5-6-20)13-9-12(17-14(16)18-13)10-7-11(15)8-10/h9-11H,2-8,15H2,1H3,(H2,16,17,18)
InChIKeyNUHKREWKIZIDLK-UHFFFAOYSA-N
XLogP-0.26
TPSA118.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminocyclobutyl)-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine?
The IUPAC name of 4-(3-aminocyclobutyl)-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine (CID 91798018) is 4-(3-aminocyclobutyl)-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(3-aminocyclobutyl)-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(3-aminocyclobutyl)-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine is CS(=O)(=O)N1CCCN(c2cc(C3CC(N)C3)nc(N)n2)CC1.
What is the InChIKey of 4-(3-aminocyclobutyl)-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine?
The InChIKey is NUHKREWKIZIDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O2S/c1-23(21,22)20-4-2-3-19(5-6-20)13-9-12(17-14(16)18-13)10-7-11(15)8-10/h9-11H,2-8,15H2,1H3,(H2,16,17,18).
What are the key properties of 4-(3-aminocyclobutyl)-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine?
4-(3-aminocyclobutyl)-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine has a molecular weight of 340.45 g/mol, XLogP of -0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminocyclobutyl)-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 91798018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).