3-[2-amino-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]cyclobutan-1-ol

C14H23N5O3S — CID 91763301

IUPAC3-[2-amino-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]cyclobutan-1-ol
SMILESCS(=O)(=O)N1CCCN(c2cc(C3CC(O)C3)nc(N)n2)CC1
InChIInChI=1S/C14H23N5O3S/c1-23(21,22)19-4-2-3-18(5-6-19)13-9-12(16-14(15)17-13)10-7-11(20)8-10/h9-11,20H,2-8H2,1H3,(H2,15,16,17)
InChIKeyMISNTVFLRSYYKZ-UHFFFAOYSA-N
MW341.44 g/mol
LogP-0.23
Rot. Bonds3

About 3-[2-amino-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]cyclobutan-1-ol

3-[2-amino-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]cyclobutan-1-ol (PubChem CID 91763301) has the molecular formula C14H23N5O3S and a molecular weight of 341.44 g/mol. Its IUPAC name is 3-[2-amino-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[2-amino-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]cyclobutan-1-ol
PubChem CID91763301
Molecular FormulaC14H23N5O3S
Molecular Weight341.44 g/mol
Exact Mass341.15
IUPAC Name3-[2-amino-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]cyclobutan-1-ol
SMILESCS(=O)(=O)N1CCCN(c2cc(C3CC(O)C3)nc(N)n2)CC1
InChIInChI=1S/C14H23N5O3S/c1-23(21,22)19-4-2-3-18(5-6-19)13-9-12(16-14(15)17-13)10-7-11(20)8-10/h9-11,20H,2-8H2,1H3,(H2,15,16,17)
InChIKeyMISNTVFLRSYYKZ-UHFFFAOYSA-N
XLogP-0.23
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]cyclobutan-1-ol?
The IUPAC name of 3-[2-amino-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]cyclobutan-1-ol (CID 91763301) is 3-[2-amino-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[2-amino-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[2-amino-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]cyclobutan-1-ol is CS(=O)(=O)N1CCCN(c2cc(C3CC(O)C3)nc(N)n2)CC1.
What is the InChIKey of 3-[2-amino-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]cyclobutan-1-ol?
The InChIKey is MISNTVFLRSYYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O3S/c1-23(21,22)19-4-2-3-18(5-6-19)13-9-12(16-14(15)17-13)10-7-11(20)8-10/h9-11,20H,2-8H2,1H3,(H2,15,16,17).
What are the key properties of 3-[2-amino-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]cyclobutan-1-ol?
3-[2-amino-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]cyclobutan-1-ol has a molecular weight of 341.44 g/mol, XLogP of -0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]cyclobutan-1-ol is sourced from PubChem (CID 91763301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).