2-[3-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol

C21H25N7O — CID 155772402

IUPAC2-[3-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]c2)ccc1-c1cnc(NCC2CC3CCCC(C2)N3)nn1
InChIInChI=1S/C21H25N7O/c29-20-8-14(15-10-24-25-11-15)4-5-18(20)19-12-23-21(28-27-19)22-9-13-6-16-2-1-3-17(7-13)26-16/h4-5,8,10-13,16-17,26,29H,1-3,6-7,9H2,(H,24,25)(H,22,23,28)
InChIKeySESNADLYNNCJCL-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.97
Rot. Bonds5

About 2-[3-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol

2-[3-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 155772402) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is 2-[3-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[3-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID155772402
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name2-[3-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]c2)ccc1-c1cnc(NCC2CC3CCCC(C2)N3)nn1
InChIInChI=1S/C21H25N7O/c29-20-8-14(15-10-24-25-11-15)4-5-18(20)19-12-23-21(28-27-19)22-9-13-6-16-2-1-3-17(7-13)26-16/h4-5,8,10-13,16-17,26,29H,1-3,6-7,9H2,(H,24,25)(H,22,23,28)
InChIKeySESNADLYNNCJCL-UHFFFAOYSA-N
XLogP2.97
TPSA111.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[3-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (CID 155772402) is 2-[3-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[3-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[3-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(NCC2CC3CCCC(C2)N3)nn1.
What is the InChIKey of 2-[3-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is SESNADLYNNCJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O/c29-20-8-14(15-10-24-25-11-15)4-5-18(20)19-12-23-21(28-27-19)22-9-13-6-16-2-1-3-17(7-13)26-16/h4-5,8,10-13,16-17,26,29H,1-3,6-7,9H2,(H,24,25)(H,22,23,28).
What are the key properties of 2-[3-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[3-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 391.48 g/mol, XLogP of 2.97, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 155772402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).