2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C27H26N6O3S — CID 118124085

IUPAC2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(C)Oc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1S(C)(=O)=O
InChIInChI=1S/C27H26N6O3S/c1-18(2)36-27-23(37(3,34)35)15-20(16-30-27)25-31-26(29-17-21-11-7-8-13-28-21)24-22(12-14-33(24)32-25)19-9-5-4-6-10-19/h4-16,18H,17H2,1-3H3,(H,29,31,32)
InChIKeyLCRDJHRGUYFFKC-UHFFFAOYSA-N
MW514.61 g/mol
LogP4.66
Rot. Bonds8

About 2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 118124085) has the molecular formula C27H26N6O3S and a molecular weight of 514.61 g/mol. Its IUPAC name is 2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID118124085
Molecular FormulaC27H26N6O3S
Molecular Weight514.61 g/mol
Exact Mass514.18
IUPAC Name2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(C)Oc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1S(C)(=O)=O
InChIInChI=1S/C27H26N6O3S/c1-18(2)36-27-23(37(3,34)35)15-20(16-30-27)25-31-26(29-17-21-11-7-8-13-28-21)24-22(12-14-33(24)32-25)19-9-5-4-6-10-19/h4-16,18H,17H2,1-3H3,(H,29,31,32)
InChIKeyLCRDJHRGUYFFKC-UHFFFAOYSA-N
XLogP4.66
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 118124085) is 2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is CC(C)Oc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1S(C)(=O)=O.
What is the InChIKey of 2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is LCRDJHRGUYFFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3S/c1-18(2)36-27-23(37(3,34)35)15-20(16-30-27)25-31-26(29-17-21-11-7-8-13-28-21)24-22(12-14-33(24)32-25)19-9-5-4-6-10-19/h4-16,18H,17H2,1-3H3,(H,29,31,32).
What are the key properties of 2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 514.61 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylsulfonyl-6-propan-2-yloxy-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 118124085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).