N-cyclopropyl-3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide

C25H26N6O3S — CID 66711965

IUPACN-cyclopropyl-3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
SMILESO=S(=O)(NC1CC1)c1cccc(-c2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)nn23)c1
InChIInChI=1S/C25H26N6O3S/c32-35(33,29-20-4-5-20)23-3-1-2-18(16-23)24-11-10-22-17-26-25(28-31(22)24)27-19-6-8-21(9-7-19)30-12-14-34-15-13-30/h1-3,6-11,16-17,20,29H,4-5,12-15H2,(H,27,28)
InChIKeyBQXYFCHYZCFUHB-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.42
Rot. Bonds7

About N-cyclopropyl-3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide

N-cyclopropyl-3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide (PubChem CID 66711965) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is N-cyclopropyl-3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
PubChem CID66711965
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC NameN-cyclopropyl-3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
SMILESO=S(=O)(NC1CC1)c1cccc(-c2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)nn23)c1
InChIInChI=1S/C25H26N6O3S/c32-35(33,29-20-4-5-20)23-3-1-2-18(16-23)24-11-10-22-17-26-25(28-31(22)24)27-19-6-8-21(9-7-19)30-12-14-34-15-13-30/h1-3,6-11,16-17,20,29H,4-5,12-15H2,(H,27,28)
InChIKeyBQXYFCHYZCFUHB-UHFFFAOYSA-N
XLogP3.42
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

7-(3-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66710786
N-[3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide
CID 91250392
N-[4-[4-(diethylamino)piperidin-1-yl]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712491
[1-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol
CID 66711114
7-[3-[(2-methylsulfonylethylamino)methyl]phenyl]-N-(4-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712724
2-methyl-N-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propane-2-sulfonamide
CID 66711902
[1-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol
CID 66712747
4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol
CID 66711998
N-[3-[2-(4-methoxy-3-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
CID 66711059
N-[4-(4-methylpiperazin-1-yl)phenyl]-7-phenylpyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 46220497
N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(3-piperazin-1-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712093
[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 66711226

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide (CID 66711965) is N-cyclopropyl-3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide is O=S(=O)(NC1CC1)c1cccc(-c2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)nn23)c1.
What is the InChIKey of N-cyclopropyl-3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?
The InChIKey is BQXYFCHYZCFUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S/c32-35(33,29-20-4-5-20)23-3-1-2-18(16-23)24-11-10-22-17-26-25(28-31(22)24)27-19-6-8-21(9-7-19)30-12-14-34-15-13-30/h1-3,6-11,16-17,20,29H,4-5,12-15H2,(H,27,28).
What are the key properties of N-cyclopropyl-3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?
N-cyclopropyl-3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide has a molecular weight of 490.59 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide is sourced from PubChem (CID 66711965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).