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

C43H58N12O3 — CID 158081398

IUPACcyclopropanamine;1-cyclopropyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline
SMILESC.C.C[C@@H]1COCCN1c1nc(-c2ccc(N)cc2)nn2cccc12.C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)NC3CC3)cc2)nn2cccc12.NC1CC1
InChIInChI=1S/C21H24N6O2.C17H19N5O.C3H7N.2CH4/c1-14-13-29-12-11-26(14)20-18-3-2-10-27(18)25-19(24-20)15-4-6-16(7-5-15)22-21(28)23-17-8-9-17;1-12-11-23-10-9-21(12)17-15-3-2-8-22(15)20-16(19-17)13-4-6-14(18)7-5-13;4-3-1-2-3;;/h2-7,10,14,17H,8-9,11-13H2,1H3,(H2,22,23,28);2-8,12H,9-11,18H2,1H3;3H,1-2,4H2;2*1H4/t14-;12-;;;/m11.../s1
InChIKeyFMZNJBQFWRNDSC-DJXNLOPSSA-N
MW791.02 g/mol
LogP6.49
Rot. Bonds6

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

cyclopropanamine;1-cyclopropyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline (PubChem CID 158081398) has the molecular formula C43H58N12O3 and a molecular weight of 791.02 g/mol. Its IUPAC name is cyclopropanamine;1-cyclopropyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline.

Molecular Properties

Compound Namecyclopropanamine;1-cyclopropyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline
PubChem CID158081398
Molecular FormulaC43H58N12O3
Molecular Weight791.02 g/mol
Exact Mass790.48
IUPAC Namecyclopropanamine;1-cyclopropyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline
SMILESC.C.C[C@@H]1COCCN1c1nc(-c2ccc(N)cc2)nn2cccc12.C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)NC3CC3)cc2)nn2cccc12.NC1CC1
InChIInChI=1S/C21H24N6O2.C17H19N5O.C3H7N.2CH4/c1-14-13-29-12-11-26(14)20-18-3-2-10-27(18)25-19(24-20)15-4-6-16(7-5-15)22-21(28)23-17-8-9-17;1-12-11-23-10-9-21(12)17-15-3-2-8-22(15)20-16(19-17)13-4-6-14(18)7-5-13;4-3-1-2-3;;/h2-7,10,14,17H,8-9,11-13H2,1H3,(H2,22,23,28);2-8,12H,9-11,18H2,1H3;3H,1-2,4H2;2*1H4/t14-;12-;;;/m11.../s1
InChIKeyFMZNJBQFWRNDSC-DJXNLOPSSA-N
XLogP6.49
TPSA178.49 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.02
LogP ≤ 56.49
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-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopropanamine;1-cyclopropyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline?
The IUPAC name of cyclopropanamine;1-cyclopropyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline (CID 158081398) is cyclopropanamine;1-cyclopropyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline.
What is the SMILES notation for cyclopropanamine;1-cyclopropyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline?
The canonical SMILES for cyclopropanamine;1-cyclopropyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline is C.C.C[C@@H]1COCCN1c1nc(-c2ccc(N)cc2)nn2cccc12.C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)NC3CC3)cc2)nn2cccc12.NC1CC1.
What is the InChIKey of cyclopropanamine;1-cyclopropyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline?
The InChIKey is FMZNJBQFWRNDSC-DJXNLOPSSA-N. The full InChI is InChI=1S/C21H24N6O2.C17H19N5O.C3H7N.2CH4/c1-14-13-29-12-11-26(14)20-18-3-2-10-27(18)25-19(24-20)15-4-6-16(7-5-15)22-21(28)23-17-8-9-17;1-12-11-23-10-9-21(12)17-15-3-2-8-22(15)20-16(19-17)13-4-6-14(18)7-5-13;4-3-1-2-3;;/h2-7,10,14,17H,8-9,11-13H2,1H3,(H2,22,23,28);2-8,12H,9-11,18H2,1H3;3H,1-2,4H2;2*1H4/t14-;12-;;;/m11.../s1.
What are the key properties of cyclopropanamine;1-cyclopropyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline?
cyclopropanamine;1-cyclopropyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline has a molecular weight of 791.02 g/mol, XLogP of 6.49, 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-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline is sourced from PubChem (CID 158081398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).