8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;ethane

C22H37N7 — CID 155739286

IUPAC8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;ethane
SMILESCC.CCCCc1cn(Cc2cnc(N3C4CCC3CN(C(C)C)C4)nc2)nn1
InChIInChI=1S/C20H31N7.C2H6/c1-4-5-6-17-12-26(24-23-17)11-16-9-21-20(22-10-16)27-18-7-8-19(27)14-25(13-18)15(2)3;1-2/h9-10,12,15,18-19H,4-8,11,13-14H2,1-3H3;1-2H3
InChIKeyJTNQWPDZNAFBAE-UHFFFAOYSA-N
MW399.59 g/mol
LogP3.55
Rot. Bonds7

About 8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;ethane

8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;ethane (PubChem CID 155739286) has the molecular formula C22H37N7 and a molecular weight of 399.59 g/mol. Its IUPAC name is 8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;ethane.

Molecular Properties

Compound Name8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;ethane
PubChem CID155739286
Molecular FormulaC22H37N7
Molecular Weight399.59 g/mol
Exact Mass399.31
IUPAC Name8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;ethane
SMILESCC.CCCCc1cn(Cc2cnc(N3C4CCC3CN(C(C)C)C4)nc2)nn1
InChIInChI=1S/C20H31N7.C2H6/c1-4-5-6-17-12-26(24-23-17)11-16-9-21-20(22-10-16)27-18-7-8-19(27)14-25(13-18)15(2)3;1-2/h9-10,12,15,18-19H,4-8,11,13-14H2,1-3H3;1-2H3
InChIKeyJTNQWPDZNAFBAE-UHFFFAOYSA-N
XLogP3.55
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.59
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;ethane?
The IUPAC name of 8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;ethane (CID 155739286) is 8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;ethane.
What is the SMILES notation for 8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;ethane?
The canonical SMILES for 8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;ethane is CC.CCCCc1cn(Cc2cnc(N3C4CCC3CN(C(C)C)C4)nc2)nn1.
What is the InChIKey of 8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;ethane?
The InChIKey is JTNQWPDZNAFBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7.C2H6/c1-4-5-6-17-12-26(24-23-17)11-16-9-21-20(22-10-16)27-18-7-8-19(27)14-25(13-18)15(2)3;1-2/h9-10,12,15,18-19H,4-8,11,13-14H2,1-3H3;1-2H3.
What are the key properties of 8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;ethane?
8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;ethane has a molecular weight of 399.59 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;ethane is sourced from PubChem (CID 155739286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).