5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine

C19H26N10O3S — CID 71273460

IUPAC5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(Cc2cn3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIInChI=1S/C19H26N10O3S/c1-33(30,31)28-4-2-26(3-5-28)12-15-13-29-18(23-15)17(27-6-8-32-9-7-27)24-16(25-29)14-10-21-19(20)22-11-14/h10-11,13H,2-9,12H2,1H3,(H2,20,21,22)
InChIKeyMZDVYDDLVZYLGV-UHFFFAOYSA-N
MW474.55 g/mol
LogP-0.92
Rot. Bonds5

About 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine

5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine (PubChem CID 71273460) has the molecular formula C19H26N10O3S and a molecular weight of 474.55 g/mol. Its IUPAC name is 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine
PubChem CID71273460
Molecular FormulaC19H26N10O3S
Molecular Weight474.55 g/mol
Exact Mass474.19
IUPAC Name5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(Cc2cn3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIInChI=1S/C19H26N10O3S/c1-33(30,31)28-4-2-26(3-5-28)12-15-13-29-18(23-15)17(27-6-8-32-9-7-27)24-16(25-29)14-10-21-19(20)22-11-14/h10-11,13H,2-9,12H2,1H3,(H2,20,21,22)
InChIKeyMZDVYDDLVZYLGV-UHFFFAOYSA-N
XLogP-0.92
TPSA147.97 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine (CID 71273460) is 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine is CS(=O)(=O)N1CCN(Cc2cn3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1.
What is the InChIKey of 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine?
The InChIKey is MZDVYDDLVZYLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N10O3S/c1-33(30,31)28-4-2-26(3-5-28)12-15-13-29-18(23-15)17(27-6-8-32-9-7-27)24-16(25-29)14-10-21-19(20)22-11-14/h10-11,13H,2-9,12H2,1H3,(H2,20,21,22).
What are the key properties of 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine?
5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine has a molecular weight of 474.55 g/mol, XLogP of -0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 71273460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).