2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide;sulfane

C22H23ClN8O2S — CID 162000909

IUPAC2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide;sulfane
SMILESCN(C)C(=O)c1cnc(N)nc1N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1.S
InChIInChI=1S/C22H21ClN8O2.H2S/c1-28(2)20(32)14-12-25-22(24)26-18(14)29-10-9-16(29)19-27-30-11-8-15(23)17(30)21(33)31(19)13-6-4-3-5-7-13;/h3-8,11-12,16H,9-10H2,1-2H3,(H2,24,25,26);1H2/t16-;/m0./s1
InChIKeyYSEUPCWGQZRYMM-NTISSMGPSA-N
MW499.00 g/mol
LogP2.28
Rot. Bonds4

About 2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide;sulfane

2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide;sulfane (PubChem CID 162000909) has the molecular formula C22H23ClN8O2S and a molecular weight of 499.00 g/mol. Its IUPAC name is 2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide;sulfane.

Molecular Properties

Compound Name2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide;sulfane
PubChem CID162000909
Molecular FormulaC22H23ClN8O2S
Molecular Weight499.00 g/mol
Exact Mass498.14
IUPAC Name2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide;sulfane
SMILESCN(C)C(=O)c1cnc(N)nc1N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1.S
InChIInChI=1S/C22H21ClN8O2.H2S/c1-28(2)20(32)14-12-25-22(24)26-18(14)29-10-9-16(29)19-27-30-11-8-15(23)17(30)21(33)31(19)13-6-4-3-5-7-13;/h3-8,11-12,16H,9-10H2,1-2H3,(H2,24,25,26);1H2/t16-;/m0./s1
InChIKeyYSEUPCWGQZRYMM-NTISSMGPSA-N
XLogP2.28
TPSA114.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.00
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide;sulfane with MolForge

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Related Compounds

2-[(2S)-1-(2-amino-5-chloropyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 162159225
2-[1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 123435559
2-[1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(3-methylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 123173395
2-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118445921
2,4-diamino-6-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile
CID 90064372
2-[(2S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 122462307
2-[(2S)-1-(2-aminopyrido[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118446074
2-[(2S)-1-(5-amino-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 159121552
2-[(2S)-1-(2-amino-5-methylsulfinylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118478052
5-chloro-3-phenyl-2-[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 159839590
2-[(2S)-1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73051650
2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-methyl-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 90064404

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide;sulfane?
The IUPAC name of 2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide;sulfane (CID 162000909) is 2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide;sulfane.
What is the SMILES notation for 2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide;sulfane?
The canonical SMILES for 2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide;sulfane is CN(C)C(=O)c1cnc(N)nc1N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1.S.
What is the InChIKey of 2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide;sulfane?
The InChIKey is YSEUPCWGQZRYMM-NTISSMGPSA-N. The full InChI is InChI=1S/C22H21ClN8O2.H2S/c1-28(2)20(32)14-12-25-22(24)26-18(14)29-10-9-16(29)19-27-30-11-8-15(23)17(30)21(33)31(19)13-6-4-3-5-7-13;/h3-8,11-12,16H,9-10H2,1-2H3,(H2,24,25,26);1H2/t16-;/m0./s1.
What are the key properties of 2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide;sulfane?
2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide;sulfane has a molecular weight of 499.00 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide;sulfane is sourced from PubChem (CID 162000909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).