3-[6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol

C16H22N6O — CID 91782471

IUPAC3-[6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol
SMILESOC1CC(c2cc(NCc3nnc4n3CCCCC4)ncn2)C1
InChIInChI=1S/C16H22N6O/c23-12-6-11(7-12)13-8-14(19-10-18-13)17-9-16-21-20-15-4-2-1-3-5-22(15)16/h8,10-12,23H,1-7,9H2,(H,17,18,19)
InChIKeyGYRDBKIFPYRYNY-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.64
Rot. Bonds4

About 3-[6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol

3-[6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol (PubChem CID 91782471) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-[6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol
PubChem CID91782471
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name3-[6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol
SMILESOC1CC(c2cc(NCc3nnc4n3CCCCC4)ncn2)C1
InChIInChI=1S/C16H22N6O/c23-12-6-11(7-12)13-8-14(19-10-18-13)17-9-16-21-20-15-4-2-1-3-5-22(15)16/h8,10-12,23H,1-7,9H2,(H,17,18,19)
InChIKeyGYRDBKIFPYRYNY-UHFFFAOYSA-N
XLogP1.64
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol?
The IUPAC name of 3-[6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol (CID 91782471) is 3-[6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol is OC1CC(c2cc(NCc3nnc4n3CCCCC4)ncn2)C1.
What is the InChIKey of 3-[6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol?
The InChIKey is GYRDBKIFPYRYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c23-12-6-11(7-12)13-8-14(19-10-18-13)17-9-16-21-20-15-4-2-1-3-5-22(15)16/h8,10-12,23H,1-7,9H2,(H,17,18,19).
What are the key properties of 3-[6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol?
3-[6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol has a molecular weight of 314.39 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol is sourced from PubChem (CID 91782471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).