N'-[2-[(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)ethoxy]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide

C25H32FN7O — CID 91057466

IUPACN'-[2-[(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)ethoxy]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide
SMILESCC(C)=C/C(N)=N\c1nc(C(OCCN2CCN(C)CC2)c2ccc(F)cc2)nn2cccc12
InChIInChI=1S/C25H32FN7O/c1-18(2)17-22(27)28-24-21-5-4-10-33(21)30-25(29-24)23(19-6-8-20(26)9-7-19)34-16-15-32-13-11-31(3)12-14-32/h4-10,17,23H,11-16H2,1-3H3,(H2,27,28,29,30)
InChIKeyOVUOMWAPPAMSRK-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.18
Rot. Bonds8

About N'-[2-[(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)ethoxy]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide

N'-[2-[(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)ethoxy]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide (PubChem CID 91057466) has the molecular formula C25H32FN7O and a molecular weight of 465.58 g/mol. Its IUPAC name is N'-[2-[(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)ethoxy]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide.

Molecular Properties

Compound NameN'-[2-[(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)ethoxy]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide
PubChem CID91057466
Molecular FormulaC25H32FN7O
Molecular Weight465.58 g/mol
Exact Mass465.27
IUPAC NameN'-[2-[(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)ethoxy]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide
SMILESCC(C)=C/C(N)=N\c1nc(C(OCCN2CCN(C)CC2)c2ccc(F)cc2)nn2cccc12
InChIInChI=1S/C25H32FN7O/c1-18(2)17-22(27)28-24-21-5-4-10-33(21)30-25(29-24)23(19-6-8-20(26)9-7-19)34-16-15-32-13-11-31(3)12-14-32/h4-10,17,23H,11-16H2,1-3H3,(H2,27,28,29,30)
InChIKeyOVUOMWAPPAMSRK-UHFFFAOYSA-N
XLogP3.18
TPSA84.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 24951732
(S)-1-(4-(7,7-Dimethyl-4-(3-methylmorpholino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)phenyl)-3-(1-methyl-1H-pyrazol-4-yl)urea
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(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine
CID 24798754
(2R,3S,5R)-5-(11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
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(2R,3S,5R)-5-(9-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 127050761
(2R,3S,5R)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 127051045
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)oxan-3-amine
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US9815842, Example 65
CID 118540077
US9815842, Example 114
CID 118540231
(S)-N-(3-ethynylphenyl)-5-((morpholin-2-ylmethoxy)methyl)pyrrolo[1,2-f][1,2,4]triazin-4-amine
CID 53318118

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)ethoxy]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide?
The IUPAC name of N'-[2-[(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)ethoxy]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide (CID 91057466) is N'-[2-[(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)ethoxy]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide.
What is the SMILES notation for N'-[2-[(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)ethoxy]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide?
The canonical SMILES for N'-[2-[(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)ethoxy]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide is CC(C)=C/C(N)=N\c1nc(C(OCCN2CCN(C)CC2)c2ccc(F)cc2)nn2cccc12.
What is the InChIKey of N'-[2-[(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)ethoxy]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide?
The InChIKey is OVUOMWAPPAMSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN7O/c1-18(2)17-22(27)28-24-21-5-4-10-33(21)30-25(29-24)23(19-6-8-20(26)9-7-19)34-16-15-32-13-11-31(3)12-14-32/h4-10,17,23H,11-16H2,1-3H3,(H2,27,28,29,30).
What are the key properties of N'-[2-[(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)ethoxy]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide?
N'-[2-[(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)ethoxy]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide has a molecular weight of 465.58 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)ethoxy]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbut-2-enimidamide is sourced from PubChem (CID 91057466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).