ethane;ethene;2-ethenyl-1-N-[(3-fluorophenyl)methyl]-1-N-methyl-4-N-[5-[[4-(propylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzene-1,4-diamine;formaldehyde

C36H50FN7O — CID 142244276

IUPACethane;ethene;2-ethenyl-1-N-[(3-fluorophenyl)methyl]-1-N-methyl-4-N-[5-[[4-(propylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzene-1,4-diamine;formaldehyde
SMILESC=C.C=Cc1cc(Nc2ncnn3ccc(CN4CCC(NCCC)CC4)c23)ccc1N(C)Cc1cccc(F)c1.C=O.CC
InChIInChI=1S/C31H38FN7.C2H6.C2H4.CH2O/c1-4-14-33-27-12-15-38(16-13-27)21-25-11-17-39-30(25)31(34-22-35-39)36-28-9-10-29(24(5-2)19-28)37(3)20-23-7-6-8-26(32)18-23;3*1-2/h5-11,17-19,22,27,33H,2,4,12-16,20-21H2,1,3H3,(H,34,35,36);1-2H3;1-2H2;1H2
InChIKeyWPBBJYFJZDWVOE-UHFFFAOYSA-N
MW615.84 g/mol
LogP7.50
Rot. Bonds11

About ethane;ethene;2-ethenyl-1-N-[(3-fluorophenyl)methyl]-1-N-methyl-4-N-[5-[[4-(propylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzene-1,4-diamine;formaldehyde

ethane;ethene;2-ethenyl-1-N-[(3-fluorophenyl)methyl]-1-N-methyl-4-N-[5-[[4-(propylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzene-1,4-diamine;formaldehyde (PubChem CID 142244276) has the molecular formula C36H50FN7O and a molecular weight of 615.84 g/mol. Its IUPAC name is ethane;ethene;2-ethenyl-1-N-[(3-fluorophenyl)methyl]-1-N-methyl-4-N-[5-[[4-(propylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzene-1,4-diamine;formaldehyde.

Molecular Properties

Compound Nameethane;ethene;2-ethenyl-1-N-[(3-fluorophenyl)methyl]-1-N-methyl-4-N-[5-[[4-(propylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzene-1,4-diamine;formaldehyde
PubChem CID142244276
Molecular FormulaC36H50FN7O
Molecular Weight615.84 g/mol
Exact Mass615.41
IUPAC Nameethane;ethene;2-ethenyl-1-N-[(3-fluorophenyl)methyl]-1-N-methyl-4-N-[5-[[4-(propylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzene-1,4-diamine;formaldehyde
SMILESC=C.C=Cc1cc(Nc2ncnn3ccc(CN4CCC(NCCC)CC4)c23)ccc1N(C)Cc1cccc(F)c1.C=O.CC
InChIInChI=1S/C31H38FN7.C2H6.C2H4.CH2O/c1-4-14-33-27-12-15-38(16-13-27)21-25-11-17-39-30(25)31(34-22-35-39)36-28-9-10-29(24(5-2)19-28)37(3)20-23-7-6-8-26(32)18-23;3*1-2/h5-11,17-19,22,27,33H,2,4,12-16,20-21H2,1,3H3,(H,34,35,36);1-2H3;1-2H2;1H2
InChIKeyWPBBJYFJZDWVOE-UHFFFAOYSA-N
XLogP7.50
TPSA77.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.84
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;ethene;2-ethenyl-1-N-[(3-fluorophenyl)methyl]-1-N-methyl-4-N-[5-[[4-(propylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzene-1,4-diamine;formaldehyde?
The IUPAC name of ethane;ethene;2-ethenyl-1-N-[(3-fluorophenyl)methyl]-1-N-methyl-4-N-[5-[[4-(propylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzene-1,4-diamine;formaldehyde (CID 142244276) is ethane;ethene;2-ethenyl-1-N-[(3-fluorophenyl)methyl]-1-N-methyl-4-N-[5-[[4-(propylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzene-1,4-diamine;formaldehyde.
What is the SMILES notation for ethane;ethene;2-ethenyl-1-N-[(3-fluorophenyl)methyl]-1-N-methyl-4-N-[5-[[4-(propylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzene-1,4-diamine;formaldehyde?
The canonical SMILES for ethane;ethene;2-ethenyl-1-N-[(3-fluorophenyl)methyl]-1-N-methyl-4-N-[5-[[4-(propylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzene-1,4-diamine;formaldehyde is C=C.C=Cc1cc(Nc2ncnn3ccc(CN4CCC(NCCC)CC4)c23)ccc1N(C)Cc1cccc(F)c1.C=O.CC.
What is the InChIKey of ethane;ethene;2-ethenyl-1-N-[(3-fluorophenyl)methyl]-1-N-methyl-4-N-[5-[[4-(propylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzene-1,4-diamine;formaldehyde?
The InChIKey is WPBBJYFJZDWVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN7.C2H6.C2H4.CH2O/c1-4-14-33-27-12-15-38(16-13-27)21-25-11-17-39-30(25)31(34-22-35-39)36-28-9-10-29(24(5-2)19-28)37(3)20-23-7-6-8-26(32)18-23;3*1-2/h5-11,17-19,22,27,33H,2,4,12-16,20-21H2,1,3H3,(H,34,35,36);1-2H3;1-2H2;1H2.
What are the key properties of ethane;ethene;2-ethenyl-1-N-[(3-fluorophenyl)methyl]-1-N-methyl-4-N-[5-[[4-(propylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzene-1,4-diamine;formaldehyde?
ethane;ethene;2-ethenyl-1-N-[(3-fluorophenyl)methyl]-1-N-methyl-4-N-[5-[[4-(propylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzene-1,4-diamine;formaldehyde has a molecular weight of 615.84 g/mol, XLogP of 7.50, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;2-ethenyl-1-N-[(3-fluorophenyl)methyl]-1-N-methyl-4-N-[5-[[4-(propylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzene-1,4-diamine;formaldehyde is sourced from PubChem (CID 142244276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).