2-amino-4-[(2S,3S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-methylazetidin-1-yl]-6-methylpyrimidine-5-carbonitrile;sulfane

C22H22ClFN8OS2 — CID 159343157

IUPAC2-amino-4-[(2S,3S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-methylazetidin-1-yl]-6-methylpyrimidine-5-carbonitrile;sulfane
SMILESCc1nc(N)nc(N2C[C@H](C)[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2cccc(F)c2)c1C#N.S.S
InChIInChI=1S/C22H18ClFN8O.2H2S/c1-11-10-30(19-15(9-25)12(2)27-22(26)28-19)17(11)20-29-31-7-6-16(23)18(31)21(33)32(20)14-5-3-4-13(24)8-14;;/h3-8,11,17H,10H2,1-2H3,(H2,26,27,28);2*1H2/t11-,17-;;/m0../s1
InChIKeyLGJQCPTWRKULOA-WLKKQQEZSA-N
MW533.06 g/mol
LogP3.25
Rot. Bonds3

About 2-amino-4-[(2S,3S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-methylazetidin-1-yl]-6-methylpyrimidine-5-carbonitrile;sulfane

2-amino-4-[(2S,3S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-methylazetidin-1-yl]-6-methylpyrimidine-5-carbonitrile;sulfane (PubChem CID 159343157) has the molecular formula C22H22ClFN8OS2 and a molecular weight of 533.06 g/mol. Its IUPAC name is 2-amino-4-[(2S,3S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-methylazetidin-1-yl]-6-methylpyrimidine-5-carbonitrile;sulfane.

Molecular Properties

Compound Name2-amino-4-[(2S,3S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-methylazetidin-1-yl]-6-methylpyrimidine-5-carbonitrile;sulfane
PubChem CID159343157
Molecular FormulaC22H22ClFN8OS2
Molecular Weight533.06 g/mol
Exact Mass532.10
IUPAC Name2-amino-4-[(2S,3S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-methylazetidin-1-yl]-6-methylpyrimidine-5-carbonitrile;sulfane
SMILESCc1nc(N)nc(N2C[C@H](C)[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2cccc(F)c2)c1C#N.S.S
InChIInChI=1S/C22H18ClFN8O.2H2S/c1-11-10-30(19-15(9-25)12(2)27-22(26)28-19)17(11)20-29-31-7-6-16(23)18(31)21(33)32(20)14-5-3-4-13(24)8-14;;/h3-8,11,17H,10H2,1-2H3,(H2,26,27,28);2*1H2/t11-,17-;;/m0../s1
InChIKeyLGJQCPTWRKULOA-WLKKQQEZSA-N
XLogP3.25
TPSA118.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.06
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-amino-4-[(2S,3S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-methylazetidin-1-yl]-6-methylpyrimidine-5-carbonitrile;sulfane with MolForge

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Related Compounds

2-amino-4-[(2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-6-methylpyrimidine-5-carbonitrile;sulfane
CID 158424036
2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 122462517
2-amino-4-methyl-6-[(3S)-3-methyl-2-[4-oxo-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]pyrimidine-5-carbonitrile;sulfane
CID 158860050
2-[(2S,3S)-1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 161011337
2-amino-4-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7,8-dihydro-6H-pyrido[2,3-d]pyrimidin-5-one
CID 118478018
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-cyano-6-methylpyrimidin-4-yl)azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
CID 90032495
2-[1-(2-amino-5-cyano-6-methylpyrimidin-4-yl)azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
CID 90032496
2-amino-4-[(2S)-2-(5-chloro-7-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-6-methylpyrimidine-5-carbonitrile
CID 90064364
2-[1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-fluoro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 158413953
2-[(2S,3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 72949385
2-amino-4-[(2S)-2-[3-(3-fluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile
CID 78323841

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2S,3S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-methylazetidin-1-yl]-6-methylpyrimidine-5-carbonitrile;sulfane?
The IUPAC name of 2-amino-4-[(2S,3S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-methylazetidin-1-yl]-6-methylpyrimidine-5-carbonitrile;sulfane (CID 159343157) is 2-amino-4-[(2S,3S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-methylazetidin-1-yl]-6-methylpyrimidine-5-carbonitrile;sulfane.
What is the SMILES notation for 2-amino-4-[(2S,3S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-methylazetidin-1-yl]-6-methylpyrimidine-5-carbonitrile;sulfane?
The canonical SMILES for 2-amino-4-[(2S,3S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-methylazetidin-1-yl]-6-methylpyrimidine-5-carbonitrile;sulfane is Cc1nc(N)nc(N2C[C@H](C)[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2cccc(F)c2)c1C#N.S.S.
What is the InChIKey of 2-amino-4-[(2S,3S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-methylazetidin-1-yl]-6-methylpyrimidine-5-carbonitrile;sulfane?
The InChIKey is LGJQCPTWRKULOA-WLKKQQEZSA-N. The full InChI is InChI=1S/C22H18ClFN8O.2H2S/c1-11-10-30(19-15(9-25)12(2)27-22(26)28-19)17(11)20-29-31-7-6-16(23)18(31)21(33)32(20)14-5-3-4-13(24)8-14;;/h3-8,11,17H,10H2,1-2H3,(H2,26,27,28);2*1H2/t11-,17-;;/m0../s1.
What are the key properties of 2-amino-4-[(2S,3S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-methylazetidin-1-yl]-6-methylpyrimidine-5-carbonitrile;sulfane?
2-amino-4-[(2S,3S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-methylazetidin-1-yl]-6-methylpyrimidine-5-carbonitrile;sulfane has a molecular weight of 533.06 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2S,3S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-methylazetidin-1-yl]-6-methylpyrimidine-5-carbonitrile;sulfane is sourced from PubChem (CID 159343157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).