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

C20H28N6O — CID 91779167

IUPAC3-[6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol
SMILESOC1CC(c2cc(N3CCC(c4nnc5n4CCCCC5)CC3)ncn2)C1
InChIInChI=1S/C20H28N6O/c27-16-10-15(11-16)17-12-19(22-13-21-17)25-8-5-14(6-9-25)20-24-23-18-4-2-1-3-7-26(18)20/h12-16,27H,1-11H2
InChIKeyKEAMXSHSFWIWFI-UHFFFAOYSA-N
MW368.49 g/mol
LogP2.42
Rot. Bonds3

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

3-[6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol (PubChem CID 91779167) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is 3-[6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol
PubChem CID91779167
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name3-[6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol
SMILESOC1CC(c2cc(N3CCC(c4nnc5n4CCCCC5)CC3)ncn2)C1
InChIInChI=1S/C20H28N6O/c27-16-10-15(11-16)17-12-19(22-13-21-17)25-8-5-14(6-9-25)20-24-23-18-4-2-1-3-7-26(18)20/h12-16,27H,1-11H2
InChIKeyKEAMXSHSFWIWFI-UHFFFAOYSA-N
XLogP2.42
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol?
The IUPAC name of 3-[6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol (CID 91779167) is 3-[6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol is OC1CC(c2cc(N3CCC(c4nnc5n4CCCCC5)CC3)ncn2)C1.
What is the InChIKey of 3-[6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol?
The InChIKey is KEAMXSHSFWIWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O/c27-16-10-15(11-16)17-12-19(22-13-21-17)25-8-5-14(6-9-25)20-24-23-18-4-2-1-3-7-26(18)20/h12-16,27H,1-11H2.
What are the key properties of 3-[6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol?
3-[6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol has a molecular weight of 368.49 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol is sourced from PubChem (CID 91779167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).