3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one

C21H17ClN8O — CID 73051645

IUPAC3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2cccn2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1-c1cccc(Cl)c1
InChIInChI=1S/C21H17ClN8O/c22-13-4-1-5-14(10-13)30-19(27-29-9-3-7-16(29)21(30)31)15-6-2-8-28(15)20-17-18(24-11-23-17)25-12-26-20/h1,3-5,7,9-12,15H,2,6,8H2,(H,23,24,25,26)/t15-/m0/s1
InChIKeyUIGJDBJWFXNTOX-HNNXBMFYSA-N
MW432.88 g/mol
LogP3.15
Rot. Bonds3

About 3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one

3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 73051645) has the molecular formula C21H17ClN8O and a molecular weight of 432.88 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID73051645
Molecular FormulaC21H17ClN8O
Molecular Weight432.88 g/mol
Exact Mass432.12
IUPAC Name3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2cccn2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1-c1cccc(Cl)c1
InChIInChI=1S/C21H17ClN8O/c22-13-4-1-5-14(10-13)30-19(27-29-9-3-7-16(29)21(30)31)15-6-2-8-28(15)20-17-18(24-11-23-17)25-12-26-20/h1,3-5,7,9-12,15H,2,6,8H2,(H,23,24,25,26)/t15-/m0/s1
InChIKeyUIGJDBJWFXNTOX-HNNXBMFYSA-N
XLogP3.15
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 73051645) is 3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1c2cccn2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1-c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is UIGJDBJWFXNTOX-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H17ClN8O/c22-13-4-1-5-14(10-13)30-19(27-29-9-3-7-16(29)21(30)31)15-6-2-8-28(15)20-17-18(24-11-23-17)25-12-26-20/h1,3-5,7,9-12,15H,2,6,8H2,(H,23,24,25,26)/t15-/m0/s1.
What are the key properties of 3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 432.88 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 73051645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).