N,N-dimethylmethanamine;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea;(Z)-pent-2-ene

C37H47F3N8O3 — CID 145420473

IUPACN,N-dimethylmethanamine;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea;(Z)-pent-2-ene
SMILESC/C=C\CC.CN(C)C.O=C(Nc1ccc(C(=O)N2CCCC2)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccc(C(F)(F)F)n3n2)cc1
InChIInChI=1S/C29H28F3N7O3.C5H10.C3H9N/c30-29(31,32)24-12-11-23-26(37-15-17-42-18-16-37)35-25(36-39(23)24)19-3-7-21(8-4-19)33-28(41)34-22-9-5-20(6-10-22)27(40)38-13-1-2-14-38;1-3-5-4-2;1-4(2)3/h3-12H,1-2,13-18H2,(H2,33,34,41);3,5H,4H2,1-2H3;1-3H3/b;5-3-;
InChIKeyNNHKNVXFVWPVTN-FMFSYIAASA-N
MW708.83 g/mol
LogP7.28
Rot. Bonds6

About N,N-dimethylmethanamine;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea;(Z)-pent-2-ene

N,N-dimethylmethanamine;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea;(Z)-pent-2-ene (PubChem CID 145420473) has the molecular formula C37H47F3N8O3 and a molecular weight of 708.83 g/mol. Its IUPAC name is N,N-dimethylmethanamine;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea;(Z)-pent-2-ene.

Molecular Properties

Compound NameN,N-dimethylmethanamine;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea;(Z)-pent-2-ene
PubChem CID145420473
Molecular FormulaC37H47F3N8O3
Molecular Weight708.83 g/mol
Exact Mass708.37
IUPAC NameN,N-dimethylmethanamine;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea;(Z)-pent-2-ene
SMILESC/C=C\CC.CN(C)C.O=C(Nc1ccc(C(=O)N2CCCC2)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccc(C(F)(F)F)n3n2)cc1
InChIInChI=1S/C29H28F3N7O3.C5H10.C3H9N/c30-29(31,32)24-12-11-23-26(37-15-17-42-18-16-37)35-25(36-39(23)24)19-3-7-21(8-4-19)33-28(41)34-22-9-5-20(6-10-22)27(40)38-13-1-2-14-38;1-3-5-4-2;1-4(2)3/h3-12H,1-2,13-18H2,(H2,33,34,41);3,5H,4H2,1-2H3;1-3H3/b;5-3-;
InChIKeyNNHKNVXFVWPVTN-FMFSYIAASA-N
XLogP7.28
TPSA107.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.83
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N,N-dimethylmethanamine;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea;(Z)-pent-2-ene with MolForge

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Related Compounds

Pki-402
CID 44187953
Morpholin-4-Yl[4-(Tetrazolo[1,5-A]quinoxalin-4-Ylamino)phenyl]methanone
CID 22432631
N-[2-(dimethylamino)ethyl]-4-({[4-(3-ethyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoyl}amino)benzamide
CID 44187952
N-ethyl-4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzamide
CID 44188322
4-{3-[4-(3-isopropyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)-phenyl]-ureido}-benzamide
CID 44189192
4-(3-(4-(3-ethyl-7-morpholino-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl)ureido)benzamide
CID 44819201
4-({[4-(3-ethyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoyl}amino)-N,N-dimethylbenzamide
CID 44819203
[3-fluoro-4-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 56669088
3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[4-({[2-(morpholin-4-yl)ethyl]amino}methyl)-3-(trifluoromethyl)phenyl]benzamide
CID 154585730
N-[4-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}carbonyl)phenyl]tetrazolo[1,5-a]quinoxalin-4-amine
CID 15990022
N-[3-(Dimethylamino)propyl]-4-({[4-(3-ethyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl]-carbamoyl}amino)benzamide
CID 44187955
N-butyl-4-({[4-(3-ethyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoyl}amino)benzamide
CID 44188321

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylmethanamine;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea;(Z)-pent-2-ene?
The IUPAC name of N,N-dimethylmethanamine;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea;(Z)-pent-2-ene (CID 145420473) is N,N-dimethylmethanamine;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea;(Z)-pent-2-ene.
What is the SMILES notation for N,N-dimethylmethanamine;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea;(Z)-pent-2-ene?
The canonical SMILES for N,N-dimethylmethanamine;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea;(Z)-pent-2-ene is C/C=C\CC.CN(C)C.O=C(Nc1ccc(C(=O)N2CCCC2)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccc(C(F)(F)F)n3n2)cc1.
What is the InChIKey of N,N-dimethylmethanamine;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea;(Z)-pent-2-ene?
The InChIKey is NNHKNVXFVWPVTN-FMFSYIAASA-N. The full InChI is InChI=1S/C29H28F3N7O3.C5H10.C3H9N/c30-29(31,32)24-12-11-23-26(37-15-17-42-18-16-37)35-25(36-39(23)24)19-3-7-21(8-4-19)33-28(41)34-22-9-5-20(6-10-22)27(40)38-13-1-2-14-38;1-3-5-4-2;1-4(2)3/h3-12H,1-2,13-18H2,(H2,33,34,41);3,5H,4H2,1-2H3;1-3H3/b;5-3-;.
What are the key properties of N,N-dimethylmethanamine;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea;(Z)-pent-2-ene?
N,N-dimethylmethanamine;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea;(Z)-pent-2-ene has a molecular weight of 708.83 g/mol, XLogP of 7.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylmethanamine;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea;(Z)-pent-2-ene is sourced from PubChem (CID 145420473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).