N-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]benzamide

C23H22N6O2 — CID 138516182

IUPACN-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]benzamide
SMILESO=C(NC1CC=C(c2cnc(NCc3ccco3)n3cnnc23)CC1)c1ccccc1
InChIInChI=1S/C23H22N6O2/c30-22(17-5-2-1-3-6-17)27-18-10-8-16(9-11-18)20-14-25-23(29-15-26-28-21(20)29)24-13-19-7-4-12-31-19/h1-8,12,14-15,18H,9-11,13H2,(H,24,25)(H,27,30)
InChIKeyBOLVCFKVQHKPDZ-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.70
Rot. Bonds6

About N-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]benzamide

N-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]benzamide (PubChem CID 138516182) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is N-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]benzamide.

Molecular Properties

Compound NameN-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]benzamide
PubChem CID138516182
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC NameN-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]benzamide
SMILESO=C(NC1CC=C(c2cnc(NCc3ccco3)n3cnnc23)CC1)c1ccccc1
InChIInChI=1S/C23H22N6O2/c30-22(17-5-2-1-3-6-17)27-18-10-8-16(9-11-18)20-14-25-23(29-15-26-28-21(20)29)24-13-19-7-4-12-31-19/h1-8,12,14-15,18H,9-11,13H2,(H,24,25)(H,27,30)
InChIKeyBOLVCFKVQHKPDZ-UHFFFAOYSA-N
XLogP3.70
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]benzamide?
The IUPAC name of N-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]benzamide (CID 138516182) is N-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]benzamide.
What is the SMILES notation for N-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]benzamide?
The canonical SMILES for N-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]benzamide is O=C(NC1CC=C(c2cnc(NCc3ccco3)n3cnnc23)CC1)c1ccccc1.
What is the InChIKey of N-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]benzamide?
The InChIKey is BOLVCFKVQHKPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c30-22(17-5-2-1-3-6-17)27-18-10-8-16(9-11-18)20-14-25-23(29-15-26-28-21(20)29)24-13-19-7-4-12-31-19/h1-8,12,14-15,18H,9-11,13H2,(H,24,25)(H,27,30).
What are the key properties of N-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]benzamide?
N-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]benzamide has a molecular weight of 414.47 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]benzamide is sourced from PubChem (CID 138516182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).