N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide

C25H22N6O2S — CID 78321471

IUPACN-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C25H22N6O2S/c1-34(32,33)30-21-14-20(16-26-17-21)24-28-25(27-15-18-8-4-2-5-9-18)23-22(12-13-31(23)29-24)19-10-6-3-7-11-19/h2-14,16-17,30H,15H2,1H3,(H,27,28,29)
InChIKeyBPCNTDVUJHPUQT-UHFFFAOYSA-N
MW470.56 g/mol
LogP4.44
Rot. Bonds7

About N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide

N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 78321471) has the molecular formula C25H22N6O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide
PubChem CID78321471
Molecular FormulaC25H22N6O2S
Molecular Weight470.56 g/mol
Exact Mass470.15
IUPAC NameN-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C25H22N6O2S/c1-34(32,33)30-21-14-20(16-26-17-21)24-28-25(27-15-18-8-4-2-5-9-18)23-22(12-13-31(23)29-24)19-10-6-3-7-11-19/h2-14,16-17,30H,15H2,1H3,(H,27,28,29)
InChIKeyBPCNTDVUJHPUQT-UHFFFAOYSA-N
XLogP4.44
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide (CID 78321471) is N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide is CS(=O)(=O)Nc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is BPCNTDVUJHPUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S/c1-34(32,33)30-21-14-20(16-26-17-21)24-28-25(27-15-18-8-4-2-5-9-18)23-22(12-13-31(23)29-24)19-10-6-3-7-11-19/h2-14,16-17,30H,15H2,1H3,(H,27,28,29).
What are the key properties of N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide?
N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 470.56 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 78321471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).