5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide

C29H30N6O3S — CID 78322722

IUPAC5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C29H30N6O3S/c1-29(2,3)34-39(36,37)24-17-22(19-31-28(24)38-4)26-32-27(30-18-20-11-7-5-8-12-20)25-23(15-16-35(25)33-26)21-13-9-6-10-14-21/h5-17,19,34H,18H2,1-4H3,(H,30,32,33)
InChIKeyLJJMSVRWEHSCCH-UHFFFAOYSA-N
MW542.67 g/mol
LogP5.16
Rot. Bonds8

About 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide

5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide (PubChem CID 78322722) has the molecular formula C29H30N6O3S and a molecular weight of 542.67 g/mol. Its IUPAC name is 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide
PubChem CID78322722
Molecular FormulaC29H30N6O3S
Molecular Weight542.67 g/mol
Exact Mass542.21
IUPAC Name5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C29H30N6O3S/c1-29(2,3)34-39(36,37)24-17-22(19-31-28(24)38-4)26-32-27(30-18-20-11-7-5-8-12-20)25-23(15-16-35(25)33-26)21-13-9-6-10-14-21/h5-17,19,34H,18H2,1-4H3,(H,30,32,33)
InChIKeyLJJMSVRWEHSCCH-UHFFFAOYSA-N
XLogP5.16
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide (CID 78322722) is 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide is COc1ncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide?
The InChIKey is LJJMSVRWEHSCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3S/c1-29(2,3)34-39(36,37)24-17-22(19-31-28(24)38-4)26-32-27(30-18-20-11-7-5-8-12-20)25-23(15-16-35(25)33-26)21-13-9-6-10-14-21/h5-17,19,34H,18H2,1-4H3,(H,30,32,33).
What are the key properties of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide?
5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide has a molecular weight of 542.67 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butyl-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 78322722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).