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

C23H19ClN8O2 — CID 118446047

IUPAC2-[(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
SMILESCC(=O)c1[nH]nc2ncnc(N3CCC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
InChIInChI=1S/C23H19ClN8O2/c1-13(33)18-17-20(28-27-18)25-12-26-22(17)30-10-5-8-16(30)21-29-31-11-9-15(24)19(31)23(34)32(21)14-6-3-2-4-7-14/h2-4,6-7,9,11-12,16H,5,8,10H2,1H3,(H,25,26,27,28)/t16-/m0/s1
InChIKeyXIINYUHNOYOVAK-INIZCTEOSA-N
MW474.91 g/mol
LogP3.35
Rot. Bonds4

About 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

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 (PubChem CID 118446047) has the molecular formula C23H19ClN8O2 and a molecular weight of 474.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID118446047
Molecular FormulaC23H19ClN8O2
Molecular Weight474.91 g/mol
Exact Mass474.13
IUPAC Name2-[(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
SMILESCC(=O)c1[nH]nc2ncnc(N3CCC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
InChIInChI=1S/C23H19ClN8O2/c1-13(33)18-17-20(28-27-18)25-12-26-22(17)30-10-5-8-16(30)21-29-31-11-9-15(24)19(31)23(34)32(21)14-6-3-2-4-7-14/h2-4,6-7,9,11-12,16H,5,8,10H2,1H3,(H,25,26,27,28)/t16-/m0/s1
InChIKeyXIINYUHNOYOVAK-INIZCTEOSA-N
XLogP3.35
TPSA114.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.91
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1[nH]nc2ncnc(N3CCC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12.
What is the InChIKey of 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?
The InChIKey is XIINYUHNOYOVAK-INIZCTEOSA-N. The full InChI is InChI=1S/C23H19ClN8O2/c1-13(33)18-17-20(28-27-18)25-12-26-22(17)30-10-5-8-16(30)21-29-31-11-9-15(24)19(31)23(34)32(21)14-6-3-2-4-7-14/h2-4,6-7,9,11-12,16H,5,8,10H2,1H3,(H,25,26,27,28)/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 474.91 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118446047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).