1-[4-(benzylamino)-7-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde;methanamine

C29H33N7O2S — CID 176965697

IUPAC1-[4-(benzylamino)-7-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde;methanamine
SMILESCN.Cc1cc2c(C=O)cccc2n1-c1nc(NCc2ccccc2)c2ccc(CN3CCS(=O)CC3)n2n1
InChIInChI=1S/C28H28N6O2S.CH5N/c1-20-16-24-22(19-35)8-5-9-25(24)33(20)28-30-27(29-17-21-6-3-2-4-7-21)26-11-10-23(34(26)31-28)18-32-12-14-37(36)15-13-32;1-2/h2-11,16,19H,12-15,17-18H2,1H3,(H,29,30,31);2H2,1H3
InChIKeyPVSXYFPCAXTGSA-UHFFFAOYSA-N
MW543.70 g/mol
LogP3.55
Rot. Bonds7

About 1-[4-(benzylamino)-7-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde;methanamine

1-[4-(benzylamino)-7-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde;methanamine (PubChem CID 176965697) has the molecular formula C29H33N7O2S and a molecular weight of 543.70 g/mol. Its IUPAC name is 1-[4-(benzylamino)-7-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde;methanamine.

Molecular Properties

Compound Name1-[4-(benzylamino)-7-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde;methanamine
PubChem CID176965697
Molecular FormulaC29H33N7O2S
Molecular Weight543.70 g/mol
Exact Mass543.24
IUPAC Name1-[4-(benzylamino)-7-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde;methanamine
SMILESCN.Cc1cc2c(C=O)cccc2n1-c1nc(NCc2ccccc2)c2ccc(CN3CCS(=O)CC3)n2n1
InChIInChI=1S/C28H28N6O2S.CH5N/c1-20-16-24-22(19-35)8-5-9-25(24)33(20)28-30-27(29-17-21-6-3-2-4-7-21)26-11-10-23(34(26)31-28)18-32-12-14-37(36)15-13-32;1-2/h2-11,16,19H,12-15,17-18H2,1H3,(H,29,30,31);2H2,1H3
InChIKeyPVSXYFPCAXTGSA-UHFFFAOYSA-N
XLogP3.55
TPSA110.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.70
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[4-(benzylamino)-6-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde
CID 176965694
1-[4-(benzylamino)-7-[(2R)-morpholin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carboxamide
CID 176965669
[1-[5-(benzylamino)-6-methyl-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid
CID 140755497
[2-[4-(aminomethyl)-2-methylindol-1-yl]-4-(benzylamino)pyrimidin-5-yl]boronic acid
CID 145205824
[1-[4-(benzylamino)-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid
CID 145205508
[1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid
CID 145206016
[1-[4-(benzylamino)-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid
CID 145206084
[1-[5-(benzylamino)-6-methoxy-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid
CID 140755843
1-[4-(benzylamino)-5-propan-2-ylpyrimidin-2-yl]-2-methylindole-4-carbonitrile
CID 118141313
2-[4-(2-aminopropan-2-yl)-2-methylindol-1-yl]-N-benzyl-6-[4-(dimethylamino)butyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 142618938
N-benzyl-2-(2-methyl-4-methylsulfonylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 73052879
1-[4-(benzylamino)-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141204

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-7-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde;methanamine?
The IUPAC name of 1-[4-(benzylamino)-7-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde;methanamine (CID 176965697) is 1-[4-(benzylamino)-7-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde;methanamine.
What is the SMILES notation for 1-[4-(benzylamino)-7-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde;methanamine?
The canonical SMILES for 1-[4-(benzylamino)-7-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde;methanamine is CN.Cc1cc2c(C=O)cccc2n1-c1nc(NCc2ccccc2)c2ccc(CN3CCS(=O)CC3)n2n1.
What is the InChIKey of 1-[4-(benzylamino)-7-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde;methanamine?
The InChIKey is PVSXYFPCAXTGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2S.CH5N/c1-20-16-24-22(19-35)8-5-9-25(24)33(20)28-30-27(29-17-21-6-3-2-4-7-21)26-11-10-23(34(26)31-28)18-32-12-14-37(36)15-13-32;1-2/h2-11,16,19H,12-15,17-18H2,1H3,(H,29,30,31);2H2,1H3.
What are the key properties of 1-[4-(benzylamino)-7-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde;methanamine?
1-[4-(benzylamino)-7-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde;methanamine has a molecular weight of 543.70 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-7-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylindole-4-carbaldehyde;methanamine is sourced from PubChem (CID 176965697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).