4-amino-6-[(2S)-2-[3-(3-methoxyphenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile

C22H20N8O2 — CID 73051647

IUPAC4-amino-6-[(2S)-2-[3-(3-methoxyphenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESCOc1cccc(-n2c([C@@H]3CCCN3c3ncnc(N)c3C#N)nn3cccc3c2=O)c1
InChIInChI=1S/C22H20N8O2/c1-32-15-6-2-5-14(11-15)30-21(27-29-10-4-8-18(29)22(30)31)17-7-3-9-28(17)20-16(12-23)19(24)25-13-26-20/h2,4-6,8,10-11,13,17H,3,7,9H2,1H3,(H2,24,25,26)/t17-/m0/s1
InChIKeyAEJVLBMLTOODRU-KRWDZBQOSA-N
MW428.46 g/mol
LogP2.08
Rot. Bonds4

About 4-amino-6-[(2S)-2-[3-(3-methoxyphenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile

4-amino-6-[(2S)-2-[3-(3-methoxyphenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 73051647) has the molecular formula C22H20N8O2 and a molecular weight of 428.46 g/mol. Its IUPAC name is 4-amino-6-[(2S)-2-[3-(3-methoxyphenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[(2S)-2-[3-(3-methoxyphenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID73051647
Molecular FormulaC22H20N8O2
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Name4-amino-6-[(2S)-2-[3-(3-methoxyphenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESCOc1cccc(-n2c([C@@H]3CCCN3c3ncnc(N)c3C#N)nn3cccc3c2=O)c1
InChIInChI=1S/C22H20N8O2/c1-32-15-6-2-5-14(11-15)30-21(27-29-10-4-8-18(29)22(30)31)17-7-3-9-28(17)20-16(12-23)19(24)25-13-26-20/h2,4-6,8,10-11,13,17H,3,7,9H2,1H3,(H2,24,25,26)/t17-/m0/s1
InChIKeyAEJVLBMLTOODRU-KRWDZBQOSA-N
XLogP2.08
TPSA127.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(2S)-2-[3-(3-methoxyphenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[(2S)-2-[3-(3-methoxyphenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile (CID 73051647) is 4-amino-6-[(2S)-2-[3-(3-methoxyphenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[(2S)-2-[3-(3-methoxyphenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[(2S)-2-[3-(3-methoxyphenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile is COc1cccc(-n2c([C@@H]3CCCN3c3ncnc(N)c3C#N)nn3cccc3c2=O)c1.
What is the InChIKey of 4-amino-6-[(2S)-2-[3-(3-methoxyphenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is AEJVLBMLTOODRU-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20N8O2/c1-32-15-6-2-5-14(11-15)30-21(27-29-10-4-8-18(29)22(30)31)17-7-3-9-28(17)20-16(12-23)19(24)25-13-26-20/h2,4-6,8,10-11,13,17H,3,7,9H2,1H3,(H2,24,25,26)/t17-/m0/s1.
What are the key properties of 4-amino-6-[(2S)-2-[3-(3-methoxyphenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
4-amino-6-[(2S)-2-[3-(3-methoxyphenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 428.46 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(2S)-2-[3-(3-methoxyphenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 73051647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).