2-[(2S)-1-(2-aminopyrazolo[1,5-a][1,3,5]triazin-4-yl)azetidin-2-yl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane

C20H18BrN9OS — CID 159775813

IUPAC2-[(2S)-1-(2-aminopyrazolo[1,5-a][1,3,5]triazin-4-yl)azetidin-2-yl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
SMILESNc1nc(N2CC[C@H]2c2nn3ccc(Br)c3c(=O)n2-c2ccccc2)n2nccc2n1.S
InChIInChI=1S/C20H16BrN9O.H2S/c21-13-7-11-28-16(13)18(31)29(12-4-2-1-3-5-12)17(26-28)14-8-10-27(14)20-25-19(22)24-15-6-9-23-30(15)20;/h1-7,9,11,14H,8,10H2,(H2,22,24);1H2/t14-;/m0./s1
InChIKeyNGSLPHAHVDHPEG-UQKRIMTDSA-N
MW512.40 g/mol
LogP2.33
Rot. Bonds3

About 2-[(2S)-1-(2-aminopyrazolo[1,5-a][1,3,5]triazin-4-yl)azetidin-2-yl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane

2-[(2S)-1-(2-aminopyrazolo[1,5-a][1,3,5]triazin-4-yl)azetidin-2-yl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane (PubChem CID 159775813) has the molecular formula C20H18BrN9OS and a molecular weight of 512.40 g/mol. Its IUPAC name is 2-[(2S)-1-(2-aminopyrazolo[1,5-a][1,3,5]triazin-4-yl)azetidin-2-yl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane.

Molecular Properties

Compound Name2-[(2S)-1-(2-aminopyrazolo[1,5-a][1,3,5]triazin-4-yl)azetidin-2-yl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
PubChem CID159775813
Molecular FormulaC20H18BrN9OS
Molecular Weight512.40 g/mol
Exact Mass511.05
IUPAC Name2-[(2S)-1-(2-aminopyrazolo[1,5-a][1,3,5]triazin-4-yl)azetidin-2-yl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
SMILESNc1nc(N2CC[C@H]2c2nn3ccc(Br)c3c(=O)n2-c2ccccc2)n2nccc2n1.S
InChIInChI=1S/C20H16BrN9O.H2S/c21-13-7-11-28-16(13)18(31)29(12-4-2-1-3-5-12)17(26-28)14-8-10-27(14)20-25-19(22)24-15-6-9-23-30(15)20;/h1-7,9,11,14H,8,10H2,(H2,22,24);1H2/t14-;/m0./s1
InChIKeyNGSLPHAHVDHPEG-UQKRIMTDSA-N
XLogP2.33
TPSA111.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-aminopyrazolo[1,5-a][1,3,5]triazin-4-yl)azetidin-2-yl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?
The IUPAC name of 2-[(2S)-1-(2-aminopyrazolo[1,5-a][1,3,5]triazin-4-yl)azetidin-2-yl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane (CID 159775813) is 2-[(2S)-1-(2-aminopyrazolo[1,5-a][1,3,5]triazin-4-yl)azetidin-2-yl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane.
What is the SMILES notation for 2-[(2S)-1-(2-aminopyrazolo[1,5-a][1,3,5]triazin-4-yl)azetidin-2-yl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?
The canonical SMILES for 2-[(2S)-1-(2-aminopyrazolo[1,5-a][1,3,5]triazin-4-yl)azetidin-2-yl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane is Nc1nc(N2CC[C@H]2c2nn3ccc(Br)c3c(=O)n2-c2ccccc2)n2nccc2n1.S.
What is the InChIKey of 2-[(2S)-1-(2-aminopyrazolo[1,5-a][1,3,5]triazin-4-yl)azetidin-2-yl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?
The InChIKey is NGSLPHAHVDHPEG-UQKRIMTDSA-N. The full InChI is InChI=1S/C20H16BrN9O.H2S/c21-13-7-11-28-16(13)18(31)29(12-4-2-1-3-5-12)17(26-28)14-8-10-27(14)20-25-19(22)24-15-6-9-23-30(15)20;/h1-7,9,11,14H,8,10H2,(H2,22,24);1H2/t14-;/m0./s1.
What are the key properties of 2-[(2S)-1-(2-aminopyrazolo[1,5-a][1,3,5]triazin-4-yl)azetidin-2-yl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?
2-[(2S)-1-(2-aminopyrazolo[1,5-a][1,3,5]triazin-4-yl)azetidin-2-yl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane has a molecular weight of 512.40 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-aminopyrazolo[1,5-a][1,3,5]triazin-4-yl)azetidin-2-yl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane is sourced from PubChem (CID 159775813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).