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

C21H18ClFN8OS — CID 158424036

IUPAC2-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
SMILESCc1nc(N)nc(N2CC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2cccc(F)c2)c1C#N.S
InChIInChI=1S/C21H16ClFN8O.H2S/c1-11-14(10-24)18(27-21(25)26-11)29-7-6-16(29)19-28-30-8-5-15(22)17(30)20(32)31(19)13-4-2-3-12(23)9-13;/h2-5,8-9,16H,6-7H2,1H3,(H2,25,26,27);1H2/t16-;/m0./s1
InChIKeyHAVHSGVAKWOICV-NTISSMGPSA-N
MW484.95 g/mol
LogP2.89
Rot. Bonds3

About 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

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 (PubChem CID 158424036) has the molecular formula C21H18ClFN8OS and a molecular weight of 484.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID158424036
Molecular FormulaC21H18ClFN8OS
Molecular Weight484.95 g/mol
Exact Mass484.10
IUPAC Name2-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
SMILESCc1nc(N)nc(N2CC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2cccc(F)c2)c1C#N.S
InChIInChI=1S/C21H16ClFN8O.H2S/c1-11-14(10-24)18(27-21(25)26-11)29-7-6-16(29)19-28-30-8-5-15(22)17(30)20(32)31(19)13-4-2-3-12(23)9-13;/h2-5,8-9,16H,6-7H2,1H3,(H2,25,26,27);1H2/t16-;/m0./s1
InChIKeyHAVHSGVAKWOICV-NTISSMGPSA-N
XLogP2.89
TPSA118.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.95
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(N)nc(N2CC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2cccc(F)c2)c1C#N.S.
What is the InChIKey of 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?
The InChIKey is HAVHSGVAKWOICV-NTISSMGPSA-N. The full InChI is InChI=1S/C21H16ClFN8O.H2S/c1-11-14(10-24)18(27-21(25)26-11)29-7-6-16(29)19-28-30-8-5-15(22)17(30)20(32)31(19)13-4-2-3-12(23)9-13;/h2-5,8-9,16H,6-7H2,1H3,(H2,25,26,27);1H2/t16-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 484.95 g/mol, XLogP of 2.89, 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)-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 is sourced from PubChem (CID 158424036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).