4-oxo-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide

C22H19N9O2 — CID 118446040

IUPAC4-oxo-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESNC(=O)c1ccn2nc([C@@H]3CCCN3c3ncnc4nc[nH]c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C22H19N9O2/c23-18(32)14-8-10-30-17(14)22(33)31(13-5-2-1-3-6-13)20(28-30)15-7-4-9-29(15)21-16-19(25-11-24-16)26-12-27-21/h1-3,5-6,8,10-12,15H,4,7,9H2,(H2,23,32)(H,24,25,26,27)/t15-/m0/s1
InChIKeyCSFUKDBGCJLVKV-HNNXBMFYSA-N
MW441.46 g/mol
LogP1.59
Rot. Bonds4

About 4-oxo-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide

4-oxo-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (PubChem CID 118446040) has the molecular formula C22H19N9O2 and a molecular weight of 441.46 g/mol. Its IUPAC name is 4-oxo-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.

Molecular Properties

Compound Name4-oxo-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
PubChem CID118446040
Molecular FormulaC22H19N9O2
Molecular Weight441.46 g/mol
Exact Mass441.17
IUPAC Name4-oxo-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESNC(=O)c1ccn2nc([C@@H]3CCCN3c3ncnc4nc[nH]c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C22H19N9O2/c23-18(32)14-8-10-30-17(14)22(33)31(13-5-2-1-3-6-13)20(28-30)15-7-4-9-29(15)21-16-19(25-11-24-16)26-12-27-21/h1-3,5-6,8,10-12,15H,4,7,9H2,(H2,23,32)(H,24,25,26,27)/t15-/m0/s1
InChIKeyCSFUKDBGCJLVKV-HNNXBMFYSA-N
XLogP1.59
TPSA140.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The IUPAC name of 4-oxo-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (CID 118446040) is 4-oxo-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.
What is the SMILES notation for 4-oxo-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The canonical SMILES for 4-oxo-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is NC(=O)c1ccn2nc([C@@H]3CCCN3c3ncnc4nc[nH]c34)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 4-oxo-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The InChIKey is CSFUKDBGCJLVKV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H19N9O2/c23-18(32)14-8-10-30-17(14)22(33)31(13-5-2-1-3-6-13)20(28-30)15-7-4-9-29(15)21-16-19(25-11-24-16)26-12-27-21/h1-3,5-6,8,10-12,15H,4,7,9H2,(H2,23,32)(H,24,25,26,27)/t15-/m0/s1.
What are the key properties of 4-oxo-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
4-oxo-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide has a molecular weight of 441.46 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is sourced from PubChem (CID 118446040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).