2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one

C21H17ClFN7O2 — CID 72949207

IUPAC2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(=O)c1cnc(N)nc1N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C21H17ClFN7O2/c1-11(31)14-10-25-21(24)26-18(14)28-7-6-16(28)19-27-29-8-5-15(22)17(29)20(32)30(19)13-4-2-3-12(23)9-13/h2-5,8-10,16H,6-7H2,1H3,(H2,24,25,26)/t16-/m0/s1
InChIKeyYDIHKPXSGVSEGA-INIZCTEOSA-N
MW453.87 g/mol
LogP2.80
Rot. Bonds4

About 2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 72949207) has the molecular formula C21H17ClFN7O2 and a molecular weight of 453.87 g/mol. Its IUPAC name is 2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID72949207
Molecular FormulaC21H17ClFN7O2
Molecular Weight453.87 g/mol
Exact Mass453.11
IUPAC Name2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(=O)c1cnc(N)nc1N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C21H17ClFN7O2/c1-11(31)14-10-25-21(24)26-18(14)28-7-6-16(28)19-27-29-8-5-15(22)17(29)20(32)30(19)13-4-2-3-12(23)9-13/h2-5,8-10,16H,6-7H2,1H3,(H2,24,25,26)/t16-/m0/s1
InChIKeyYDIHKPXSGVSEGA-INIZCTEOSA-N
XLogP2.80
TPSA111.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.87
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 72949207) is 2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is CC(=O)c1cnc(N)nc1N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is YDIHKPXSGVSEGA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H17ClFN7O2/c1-11(31)14-10-25-21(24)26-18(14)28-7-6-16(28)19-27-29-8-5-15(22)17(29)20(32)30(19)13-4-2-3-12(23)9-13/h2-5,8-10,16H,6-7H2,1H3,(H2,24,25,26)/t16-/m0/s1.
What are the key properties of 2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 453.87 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 72949207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).