2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile

C21H17ClN8O — CID 118445922

IUPAC2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(N)nc1N1CCC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H17ClN8O/c22-15-8-10-29-17(15)20(31)30(14-5-2-1-3-6-14)19(27-29)16-7-4-9-28(16)18-13(11-23)12-25-21(24)26-18/h1-3,5-6,8,10,12,16H,4,7,9H2,(H2,24,25,26)/t16-/m0/s1
InChIKeyNQCGNJZLLGMACO-INIZCTEOSA-N
MW432.88 g/mol
LogP2.72
Rot. Bonds3

About 2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile

2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 118445922) has the molecular formula C21H17ClN8O and a molecular weight of 432.88 g/mol. Its IUPAC name is 2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID118445922
Molecular FormulaC21H17ClN8O
Molecular Weight432.88 g/mol
Exact Mass432.12
IUPAC Name2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(N)nc1N1CCC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H17ClN8O/c22-15-8-10-29-17(15)20(31)30(14-5-2-1-3-6-14)19(27-29)16-7-4-9-28(16)18-13(11-23)12-25-21(24)26-18/h1-3,5-6,8,10,12,16H,4,7,9H2,(H2,24,25,26)/t16-/m0/s1
InChIKeyNQCGNJZLLGMACO-INIZCTEOSA-N
XLogP2.72
TPSA118.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile (CID 118445922) is 2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile is N#Cc1cnc(N)nc1N1CCC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is NQCGNJZLLGMACO-INIZCTEOSA-N. The full InChI is InChI=1S/C21H17ClN8O/c22-15-8-10-29-17(15)20(31)30(14-5-2-1-3-6-14)19(27-29)16-7-4-9-28(16)18-13(11-23)12-25-21(24)26-18/h1-3,5-6,8,10,12,16H,4,7,9H2,(H2,24,25,26)/t16-/m0/s1.
What are the key properties of 2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 432.88 g/mol, XLogP of 2.72, 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-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118445922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).