2-[(2S)-1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C20H17Cl2N7O — CID 73051650

IUPAC2-[(2S)-1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESNc1ncnc(N2CCC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)c1Cl
InChIInChI=1S/C20H17Cl2N7O/c21-13-8-10-28-16(13)20(30)29(12-5-2-1-3-6-12)18(26-28)14-7-4-9-27(14)19-15(22)17(23)24-11-25-19/h1-3,5-6,8,10-11,14H,4,7,9H2,(H2,23,24,25)/t14-/m0/s1
InChIKeyRONNOFPUVZGMOA-AWEZNQCLSA-N
MW442.31 g/mol
LogP3.51
Rot. Bonds3

About 2-[(2S)-1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[(2S)-1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 73051650) has the molecular formula C20H17Cl2N7O and a molecular weight of 442.31 g/mol. Its IUPAC name is 2-[(2S)-1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID73051650
Molecular FormulaC20H17Cl2N7O
Molecular Weight442.31 g/mol
Exact Mass441.09
IUPAC Name2-[(2S)-1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESNc1ncnc(N2CCC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)c1Cl
InChIInChI=1S/C20H17Cl2N7O/c21-13-8-10-28-16(13)20(30)29(12-5-2-1-3-6-12)18(26-28)14-7-4-9-27(14)19-15(22)17(23)24-11-25-19/h1-3,5-6,8,10-11,14H,4,7,9H2,(H2,23,24,25)/t14-/m0/s1
InChIKeyRONNOFPUVZGMOA-AWEZNQCLSA-N
XLogP3.51
TPSA94.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(2S)-1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 73051650) is 2-[(2S)-1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(2S)-1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(2S)-1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is Nc1ncnc(N2CCC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)c1Cl.
What is the InChIKey of 2-[(2S)-1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is RONNOFPUVZGMOA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H17Cl2N7O/c21-13-8-10-28-16(13)20(30)29(12-5-2-1-3-6-12)18(26-28)14-7-4-9-27(14)19-15(22)17(23)24-11-25-19/h1-3,5-6,8,10-11,14H,4,7,9H2,(H2,23,24,25)/t14-/m0/s1.
What are the key properties of 2-[(2S)-1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(2S)-1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 442.31 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 73051650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).