1-[3-[4-amino-5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one

C23H20N6OS — CID 166973313

IUPAC1-[3-[4-amino-5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2cc(C#Cc3ccc4sc(C)nc4c3)c3c(N)ncnn23)C1
InChIInChI=1S/C23H20N6OS/c1-3-21(30)28-9-8-17(12-28)19-11-16(22-23(24)25-13-26-29(19)22)6-4-15-5-7-20-18(10-15)27-14(2)31-20/h3,5,7,10-11,13,17H,1,8-9,12H2,2H3,(H2,24,25,26)
InChIKeyQHQKSCDKGCMZRP-UHFFFAOYSA-N
MW428.52 g/mol
LogP3.13
Rot. Bonds2

About 1-[3-[4-amino-5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166973313) has the molecular formula C23H20N6OS and a molecular weight of 428.52 g/mol. Its IUPAC name is 1-[3-[4-amino-5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-amino-5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166973313
Molecular FormulaC23H20N6OS
Molecular Weight428.52 g/mol
Exact Mass428.14
IUPAC Name1-[3-[4-amino-5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2cc(C#Cc3ccc4sc(C)nc4c3)c3c(N)ncnn23)C1
InChIInChI=1S/C23H20N6OS/c1-3-21(30)28-9-8-17(12-28)19-11-16(22-23(24)25-13-26-29(19)22)6-4-15-5-7-20-18(10-15)27-14(2)31-20/h3,5,7,10-11,13,17H,1,8-9,12H2,2H3,(H2,24,25,26)
InChIKeyQHQKSCDKGCMZRP-UHFFFAOYSA-N
XLogP3.13
TPSA89.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-amino-5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 166973313) is 1-[3-[4-amino-5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-amino-5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-amino-5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2cc(C#Cc3ccc4sc(C)nc4c3)c3c(N)ncnn23)C1.
What is the InChIKey of 1-[3-[4-amino-5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is QHQKSCDKGCMZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6OS/c1-3-21(30)28-9-8-17(12-28)19-11-16(22-23(24)25-13-26-29(19)22)6-4-15-5-7-20-18(10-15)27-14(2)31-20/h3,5,7,10-11,13,17H,1,8-9,12H2,2H3,(H2,24,25,26).
What are the key properties of 1-[3-[4-amino-5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[4-amino-5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 428.52 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166973313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).