4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one

C22H17ClN8O2 — CID 137294801

IUPAC4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESO=c1[nH]cnc2ncnc(N3CCC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
InChIInChI=1S/C22H17ClN8O2/c23-14-8-10-30-17(14)22(33)31(13-5-2-1-3-6-13)19(28-30)15-7-4-9-29(15)20-16-18(24-11-26-20)25-12-27-21(16)32/h1-3,5-6,8,10-12,15H,4,7,9H2,(H,24,25,26,27,32)/t15-/m0/s1
InChIKeyDYQWZECUNBCDAY-HNNXBMFYSA-N
MW460.89 g/mol
LogP2.51
Rot. Bonds3

About 4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one

4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 137294801) has the molecular formula C22H17ClN8O2 and a molecular weight of 460.89 g/mol. Its IUPAC name is 4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID137294801
Molecular FormulaC22H17ClN8O2
Molecular Weight460.89 g/mol
Exact Mass460.12
IUPAC Name4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESO=c1[nH]cnc2ncnc(N3CCC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
InChIInChI=1S/C22H17ClN8O2/c23-14-8-10-30-17(14)22(33)31(13-5-2-1-3-6-13)19(28-30)15-7-4-9-29(15)20-16-18(24-11-26-20)25-12-27-21(16)32/h1-3,5-6,8,10-12,15H,4,7,9H2,(H,24,25,26,27,32)/t15-/m0/s1
InChIKeyDYQWZECUNBCDAY-HNNXBMFYSA-N
XLogP2.51
TPSA114.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.89
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one with MolForge

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Related Compounds

5-chloro-2-[(2S)-1-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73051817
2-[(2S)-1-(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118446047
5-chloro-2-[(2S)-1-(2-fluoro-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73052606
5-chloro-2-[1-(2-fluoro-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 123160248
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
5-chloro-2-[(2S)-1-(2-fluoro-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 158446003
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
5-chloro-2-[(2S)-1-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136961338
4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 73051810
4-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-N-(2-hydroxyethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 118433633
4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane
CID 159317819
5-chloro-3-phenyl-2-[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 159839590

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one (CID 137294801) is 4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one is O=c1[nH]cnc2ncnc(N3CCC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12.
What is the InChIKey of 4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is DYQWZECUNBCDAY-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H17ClN8O2/c23-14-8-10-30-17(14)22(33)31(13-5-2-1-3-6-13)19(28-30)15-7-4-9-29(15)20-16-18(24-11-26-20)25-12-27-21(16)32/h1-3,5-6,8,10-12,15H,4,7,9H2,(H,24,25,26,27,32)/t15-/m0/s1.
What are the key properties of 4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one?
4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 460.89 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 137294801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).