1-[C-[(Z)-2-amino-2-cyclopropylethenyl]-N-phenylcarbonimidoyl]-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea

C26H22FN7O3 — CID 155586401

IUPAC1-[C-[(Z)-2-amino-2-cyclopropylethenyl]-N-phenylcarbonimidoyl]-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
SMILESN/C(=C\C(=N/c1ccccc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)cnc23)cc1F)C1CC1
InChIInChI=1S/C26H22FN7O3/c27-18-12-17(37-21-10-11-29-25-24(21)30-14-23(35)34-25)8-9-20(18)32-26(36)33-22(13-19(28)15-6-7-15)31-16-4-2-1-3-5-16/h1-5,8-15H,6-7,28H2,(H,29,34,35)(H2,31,32,33,36)/b19-13-
InChIKeyBPJIGRGGKKMSKU-UYRXBGFRSA-N
MW499.51 g/mol
LogP4.35
Rot. Bonds6

About 1-[C-[(Z)-2-amino-2-cyclopropylethenyl]-N-phenylcarbonimidoyl]-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea

1-[C-[(Z)-2-amino-2-cyclopropylethenyl]-N-phenylcarbonimidoyl]-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea (PubChem CID 155586401) has the molecular formula C26H22FN7O3 and a molecular weight of 499.51 g/mol. Its IUPAC name is 1-[C-[(Z)-2-amino-2-cyclopropylethenyl]-N-phenylcarbonimidoyl]-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea.

Molecular Properties

Compound Name1-[C-[(Z)-2-amino-2-cyclopropylethenyl]-N-phenylcarbonimidoyl]-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
PubChem CID155586401
Molecular FormulaC26H22FN7O3
Molecular Weight499.51 g/mol
Exact Mass499.18
IUPAC Name1-[C-[(Z)-2-amino-2-cyclopropylethenyl]-N-phenylcarbonimidoyl]-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
SMILESN/C(=C\C(=N/c1ccccc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)cnc23)cc1F)C1CC1
InChIInChI=1S/C26H22FN7O3/c27-18-12-17(37-21-10-11-29-25-24(21)30-14-23(35)34-25)8-9-20(18)32-26(36)33-22(13-19(28)15-6-7-15)31-16-4-2-1-3-5-16/h1-5,8-15H,6-7,28H2,(H,29,34,35)(H2,31,32,33,36)/b19-13-
InChIKeyBPJIGRGGKKMSKU-UYRXBGFRSA-N
XLogP4.35
TPSA147.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 54.35
H-Bond Donors ≤ 54
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

1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[3-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
CID 155586283
1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[6-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]-3-pyridinyl]urea
CID 155586595
1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
CID 155586372
tert-butyl 2-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]acetate
CID 147706697
ethane;N-methylacetamide;8-phenoxy-4H-pyrido[2,3-b]pyrazin-3-one
CID 91379636
1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[2-methylsulfanyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]phenyl]urea
CID 155586249
phenyl N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamate
CID 166090543
8-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one
CID 152922083
tert-butyl N-[4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]carbamate
CID 46900574
8-(4-amino-3-ethylsulfanylphenoxy)-4H-pyrido[2,3-b]pyrazin-3-one
CID 155586197
N-[4-[3-fluoro-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233838
tert-butyl N-[3-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]carbamate
CID 59588862

Frequently Asked Questions

What is the IUPAC name of 1-[C-[(Z)-2-amino-2-cyclopropylethenyl]-N-phenylcarbonimidoyl]-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?
The IUPAC name of 1-[C-[(Z)-2-amino-2-cyclopropylethenyl]-N-phenylcarbonimidoyl]-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea (CID 155586401) is 1-[C-[(Z)-2-amino-2-cyclopropylethenyl]-N-phenylcarbonimidoyl]-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea.
What is the SMILES notation for 1-[C-[(Z)-2-amino-2-cyclopropylethenyl]-N-phenylcarbonimidoyl]-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?
The canonical SMILES for 1-[C-[(Z)-2-amino-2-cyclopropylethenyl]-N-phenylcarbonimidoyl]-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea is N/C(=C\C(=N/c1ccccc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)cnc23)cc1F)C1CC1.
What is the InChIKey of 1-[C-[(Z)-2-amino-2-cyclopropylethenyl]-N-phenylcarbonimidoyl]-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?
The InChIKey is BPJIGRGGKKMSKU-UYRXBGFRSA-N. The full InChI is InChI=1S/C26H22FN7O3/c27-18-12-17(37-21-10-11-29-25-24(21)30-14-23(35)34-25)8-9-20(18)32-26(36)33-22(13-19(28)15-6-7-15)31-16-4-2-1-3-5-16/h1-5,8-15H,6-7,28H2,(H,29,34,35)(H2,31,32,33,36)/b19-13-.
What are the key properties of 1-[C-[(Z)-2-amino-2-cyclopropylethenyl]-N-phenylcarbonimidoyl]-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?
1-[C-[(Z)-2-amino-2-cyclopropylethenyl]-N-phenylcarbonimidoyl]-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea has a molecular weight of 499.51 g/mol, XLogP of 4.35, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[C-[(Z)-2-amino-2-cyclopropylethenyl]-N-phenylcarbonimidoyl]-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea is sourced from PubChem (CID 155586401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).