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

C19H17Cl2N7OS — CID 162159225

IUPAC2-[(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
SMILESNc1ncc(Cl)c(N2CC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)n1.S
InChIInChI=1S/C19H15Cl2N7O.H2S/c20-12-6-9-27-15(12)18(29)28(11-4-2-1-3-5-11)17(25-27)14-7-8-26(14)16-13(21)10-23-19(22)24-16;/h1-6,9-10,14H,7-8H2,(H2,22,23,24);1H2/t14-;/m0./s1
InChIKeyZMGCFHCMLZXWOX-UQKRIMTDSA-N
MW462.37 g/mol
LogP3.23
Rot. Bonds3

About 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

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 (PubChem CID 162159225) has the molecular formula C19H17Cl2N7OS and a molecular weight of 462.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID162159225
Molecular FormulaC19H17Cl2N7OS
Molecular Weight462.37 g/mol
Exact Mass461.06
IUPAC Name2-[(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
SMILESNc1ncc(Cl)c(N2CC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)n1.S
InChIInChI=1S/C19H15Cl2N7O.H2S/c20-12-6-9-27-15(12)18(29)28(11-4-2-1-3-5-11)17(25-27)14-7-8-26(14)16-13(21)10-23-19(22)24-16;/h1-6,9-10,14H,7-8H2,(H2,22,23,24);1H2/t14-;/m0./s1
InChIKeyZMGCFHCMLZXWOX-UQKRIMTDSA-N
XLogP3.23
TPSA94.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ncc(Cl)c(N2CC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)n1.S.
What is the InChIKey of 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?
The InChIKey is ZMGCFHCMLZXWOX-UQKRIMTDSA-N. The full InChI is InChI=1S/C19H15Cl2N7O.H2S/c20-12-6-9-27-15(12)18(29)28(11-4-2-1-3-5-11)17(25-27)14-7-8-26(14)16-13(21)10-23-19(22)24-16;/h1-6,9-10,14H,7-8H2,(H2,22,23,24);1H2/t14-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 462.37 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162159225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).