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

C45H62N12O5 — CID 159837161

IUPACmethane;(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
SMILESC.C.CC1(CN)COC1.CC1(CNC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cccn4n3)cc2)COC1.Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1
InChIInChI=1S/C22H26N6O3.C16H17N5O.C5H11NO.2CH4/c1-22(14-31-15-22)13-23-21(29)24-17-6-4-16(5-7-17)19-25-20(27-9-11-30-12-10-27)18-3-2-8-28(18)26-19;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;1-5(2-6)3-7-4-5;;/h2-8H,9-15H2,1H3,(H2,23,24,29);1-7H,8-11,17H2;2-4,6H2,1H3;2*1H4
InChIKeyNOFNUCDNKYTTRX-UHFFFAOYSA-N
MW851.07 g/mol
LogP5.46
Rot. Bonds8

About 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

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 (PubChem CID 159837161) has the molecular formula C45H62N12O5 and a molecular weight of 851.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethane;(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
PubChem CID159837161
Molecular FormulaC45H62N12O5
Molecular Weight851.07 g/mol
Exact Mass850.50
IUPAC Namemethane;(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
SMILESC.C.CC1(CN)COC1.CC1(CNC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cccn4n3)cc2)COC1.Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1
InChIInChI=1S/C22H26N6O3.C16H17N5O.C5H11NO.2CH4/c1-22(14-31-15-22)13-23-21(29)24-17-6-4-16(5-7-17)19-25-20(27-9-11-30-12-10-27)18-3-2-8-28(18)26-19;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;1-5(2-6)3-7-4-5;;/h2-8H,9-15H2,1H3,(H2,23,24,29);1-7H,8-11,17H2;2-4,6H2,1H3;2*1H4
InChIKeyNOFNUCDNKYTTRX-UHFFFAOYSA-N
XLogP5.46
TPSA196.95 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.07
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
1-(2-cyanoethyl)-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea
CID 145420362
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-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
N-ethyl-2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]acetamide
CID 158992814
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-(2-hydroxyethyl)-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea
CID 145420428
2-isocyano-1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine
CID 153499686
1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea
CID 146670466
1-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 145420418
6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1H-benzimidazol-2-amine
CID 145420345

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.CC1(CN)COC1.CC1(CNC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cccn4n3)cc2)COC1.Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1.
What is the InChIKey of 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?
The InChIKey is NOFNUCDNKYTTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3.C16H17N5O.C5H11NO.2CH4/c1-22(14-31-15-22)13-23-21(29)24-17-6-4-16(5-7-17)19-25-20(27-9-11-30-12-10-27)18-3-2-8-28(18)26-19;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;1-5(2-6)3-7-4-5;;/h2-8H,9-15H2,1H3,(H2,23,24,29);1-7H,8-11,17H2;2-4,6H2,1H3;2*1H4.
What are the key properties of 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?
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 has a molecular weight of 851.07 g/mol, XLogP of 5.46, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159837161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).