cyclopropanamine;1-cyclopropyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;methane;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline

C41H54N12O3 — CID 158655458

IUPACcyclopropanamine;1-cyclopropyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;methane;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline
SMILESC.C.NC1CC1.Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1.O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1)NC1CC1
InChIInChI=1S/C20H22N6O2.C16H17N5O.C3H7N.2CH4/c27-20(22-16-7-8-16)21-15-5-3-14(4-6-15)18-23-19(25-10-12-28-13-11-25)17-2-1-9-26(17)24-18;17-13-5-3-12(4-6-13)15-18-16(20-8-10-22-11-9-20)14-2-1-7-21(14)19-15;4-3-1-2-3;;/h1-6,9,16H,7-8,10-13H2,(H2,21,22,27);1-7H,8-11,17H2;3H,1-2,4H2;2*1H4
InChIKeyICBPDZUBSDDEAP-UHFFFAOYSA-N
MW762.96 g/mol
LogP5.71
Rot. Bonds6

About cyclopropanamine;1-cyclopropyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;methane;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline

cyclopropanamine;1-cyclopropyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;methane;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline (PubChem CID 158655458) has the molecular formula C41H54N12O3 and a molecular weight of 762.96 g/mol. Its IUPAC name is cyclopropanamine;1-cyclopropyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;methane;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline.

Molecular Properties

Compound Namecyclopropanamine;1-cyclopropyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;methane;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline
PubChem CID158655458
Molecular FormulaC41H54N12O3
Molecular Weight762.96 g/mol
Exact Mass762.44
IUPAC Namecyclopropanamine;1-cyclopropyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;methane;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline
SMILESC.C.NC1CC1.Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1.O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1)NC1CC1
InChIInChI=1S/C20H22N6O2.C16H17N5O.C3H7N.2CH4/c27-20(22-16-7-8-16)21-15-5-3-14(4-6-15)18-23-19(25-10-12-28-13-11-25)17-2-1-9-26(17)24-18;17-13-5-3-12(4-6-13)15-18-16(20-8-10-22-11-9-20)14-2-1-7-21(14)19-15;4-3-1-2-3;;/h1-6,9,16H,7-8,10-13H2,(H2,21,22,27);1-7H,8-11,17H2;3H,1-2,4H2;2*1H4
InChIKeyICBPDZUBSDDEAP-UHFFFAOYSA-N
XLogP5.71
TPSA178.49 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.96
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze cyclopropanamine;1-cyclopropyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;methane;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline with MolForge

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Related Compounds

methane;(3-methyloxetan-3-yl)methanamine;1-[(3-methyloxetan-3-yl)methyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline
CID 159837161
1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea
CID 145420462
1-(2-cyanoethyl)-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea
CID 145420362
1-ethyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea
CID 153499684
1-(hydroxymethylamino)propan-2-ol;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline
CID 145420371
1-[4-[3-(dimethylaminosulfanyl)imidazolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea
CID 166969861
1-cyclopropyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
CID 59239107
2-isocyano-1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine
CID 153499686
N-ethyl-2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]acetamide
CID 158992814
1-cyclobutyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
CID 59239364
4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline
CID 118084865
1-(2-hydroxyethyl)-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea
CID 145420428

Frequently Asked Questions

What is the IUPAC name of cyclopropanamine;1-cyclopropyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;methane;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline?
The IUPAC name of cyclopropanamine;1-cyclopropyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;methane;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline (CID 158655458) is cyclopropanamine;1-cyclopropyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;methane;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline.
What is the SMILES notation for cyclopropanamine;1-cyclopropyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;methane;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline?
The canonical SMILES for cyclopropanamine;1-cyclopropyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;methane;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline is C.C.NC1CC1.Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1.O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1)NC1CC1.
What is the InChIKey of cyclopropanamine;1-cyclopropyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;methane;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline?
The InChIKey is ICBPDZUBSDDEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2.C16H17N5O.C3H7N.2CH4/c27-20(22-16-7-8-16)21-15-5-3-14(4-6-15)18-23-19(25-10-12-28-13-11-25)17-2-1-9-26(17)24-18;17-13-5-3-12(4-6-13)15-18-16(20-8-10-22-11-9-20)14-2-1-7-21(14)19-15;4-3-1-2-3;;/h1-6,9,16H,7-8,10-13H2,(H2,21,22,27);1-7H,8-11,17H2;3H,1-2,4H2;2*1H4.
What are the key properties of cyclopropanamine;1-cyclopropyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;methane;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline?
cyclopropanamine;1-cyclopropyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;methane;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline has a molecular weight of 762.96 g/mol, XLogP of 5.71, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropanamine;1-cyclopropyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;methane;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline is sourced from PubChem (CID 158655458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).