5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one

C19H20N6O3S — CID 146544869

IUPAC5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3cnc4c(N)ncnn34)cc(S(C)(=O)=O)c2C1=O
InChIInChI=1S/C19H20N6O3S/c1-10(11-3-4-11)24-8-13-5-12(6-15(29(2,27)28)16(13)19(24)26)14-7-21-18-17(20)22-9-23-25(14)18/h5-7,9-11H,3-4,8H2,1-2H3,(H2,20,22,23)/t10-/m0/s1
InChIKeyPMOUMHACQIVOST-JTQLQIEISA-N
MW412.48 g/mol
LogP1.53
Rot. Bonds4

About 5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one

5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one (PubChem CID 146544869) has the molecular formula C19H20N6O3S and a molecular weight of 412.48 g/mol. Its IUPAC name is 5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one
PubChem CID146544869
Molecular FormulaC19H20N6O3S
Molecular Weight412.48 g/mol
Exact Mass412.13
IUPAC Name5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3cnc4c(N)ncnn34)cc(S(C)(=O)=O)c2C1=O
InChIInChI=1S/C19H20N6O3S/c1-10(11-3-4-11)24-8-13-5-12(6-15(29(2,27)28)16(13)19(24)26)14-7-21-18-17(20)22-9-23-25(14)18/h5-7,9-11H,3-4,8H2,1-2H3,(H2,20,22,23)/t10-/m0/s1
InChIKeyPMOUMHACQIVOST-JTQLQIEISA-N
XLogP1.53
TPSA123.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one?
The IUPAC name of 5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one (CID 146544869) is 5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one.
What is the SMILES notation for 5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one?
The canonical SMILES for 5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one is C[C@@H](C1CC1)N1Cc2cc(-c3cnc4c(N)ncnn34)cc(S(C)(=O)=O)c2C1=O.
What is the InChIKey of 5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one?
The InChIKey is PMOUMHACQIVOST-JTQLQIEISA-N. The full InChI is InChI=1S/C19H20N6O3S/c1-10(11-3-4-11)24-8-13-5-12(6-15(29(2,27)28)16(13)19(24)26)14-7-21-18-17(20)22-9-23-25(14)18/h5-7,9-11H,3-4,8H2,1-2H3,(H2,20,22,23)/t10-/m0/s1.
What are the key properties of 5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one?
5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one has a molecular weight of 412.48 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one is sourced from PubChem (CID 146544869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).