4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C21H21ClN8O — CID 73052936

IUPAC4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCC(C)Cn1c([C@@H]2CCCN2c2ncnc3[nH]cc(C#N)c23)nn2ccc(Cl)c2c1=O
InChIInChI=1S/C21H21ClN8O/c1-12(2)10-29-19(27-30-7-5-14(22)17(30)21(29)31)15-4-3-6-28(15)20-16-13(8-23)9-24-18(16)25-11-26-20/h5,7,9,11-12,15H,3-4,6,10H2,1-2H3,(H,24,25,26)/t15-/m0/s1
InChIKeyQJEDRFPYONIXDH-HNNXBMFYSA-N
MW436.91 g/mol
LogP3.29
Rot. Bonds4

About 4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 73052936) has the molecular formula C21H21ClN8O and a molecular weight of 436.91 g/mol. Its IUPAC name is 4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID73052936
Molecular FormulaC21H21ClN8O
Molecular Weight436.91 g/mol
Exact Mass436.15
IUPAC Name4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCC(C)Cn1c([C@@H]2CCCN2c2ncnc3[nH]cc(C#N)c23)nn2ccc(Cl)c2c1=O
InChIInChI=1S/C21H21ClN8O/c1-12(2)10-29-19(27-30-7-5-14(22)17(30)21(29)31)15-4-3-6-28(15)20-16-13(8-23)9-24-18(16)25-11-26-20/h5,7,9,11-12,15H,3-4,6,10H2,1-2H3,(H,24,25,26)/t15-/m0/s1
InChIKeyQJEDRFPYONIXDH-HNNXBMFYSA-N
XLogP3.29
TPSA107.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.91
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 73052936) is 4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CC(C)Cn1c([C@@H]2CCCN2c2ncnc3[nH]cc(C#N)c23)nn2ccc(Cl)c2c1=O.
What is the InChIKey of 4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is QJEDRFPYONIXDH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21ClN8O/c1-12(2)10-29-19(27-30-7-5-14(22)17(30)21(29)31)15-4-3-6-28(15)20-16-13(8-23)9-24-18(16)25-11-26-20/h5,7,9,11-12,15H,3-4,6,10H2,1-2H3,(H,24,25,26)/t15-/m0/s1.
What are the key properties of 4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 436.91 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 73052936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).