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

C26H26N8O3 — CID 155586595

IUPAC1-[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
SMILESCC(C)(C)/C(N)=C/C(=N\c1ccccc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)cnc23)nc1
InChIInChI=1S/C26H26N8O3/c1-26(2,3)19(27)13-20(31-16-7-5-4-6-8-16)33-25(36)32-17-9-10-22(29-14-17)37-18-11-12-28-24-23(18)30-15-21(35)34-24/h4-15H,27H2,1-3H3,(H,28,34,35)(H2,31,32,33,36)/b19-13-
InChIKeyMHZHOEXMNWYAAJ-UYRXBGFRSA-N
MW498.55 g/mol
LogP4.25
Rot. Bonds5

About 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

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 (PubChem CID 155586595) has the molecular formula C26H26N8O3 and a molecular weight of 498.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID155586595
Molecular FormulaC26H26N8O3
Molecular Weight498.55 g/mol
Exact Mass498.21
IUPAC Name1-[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
SMILESCC(C)(C)/C(N)=C/C(=N\c1ccccc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)cnc23)nc1
InChIInChI=1S/C26H26N8O3/c1-26(2,3)19(27)13-20(31-16-7-5-4-6-8-16)33-25(36)32-17-9-10-22(29-14-17)37-18-11-12-28-24-23(18)30-15-21(35)34-24/h4-15H,27H2,1-3H3,(H,28,34,35)(H2,31,32,33,36)/b19-13-
InChIKeyMHZHOEXMNWYAAJ-UYRXBGFRSA-N
XLogP4.25
TPSA160.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-cyanophenyl)carbonimidoyl]-3-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yloxy)phenyl]urea
CID 163593037
tert-butyl N-[4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]carbamate
CID 46900574
ethane;N-methylacetamide;8-phenoxy-4H-pyrido[2,3-b]pyrazin-3-one
CID 91379636
2-amino-2-methyl-N-(6-phenoxy-3-pyridinyl)pentanamide
CID 119849182
1-[6-(2-methoxyphenoxy)-3-pyridinyl]-3-(4-methylsulfanylphenyl)urea
CID 42878494
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(3E,5E)-2-fluoro-6-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]hepta-1,3,5-trien-3-yl]urea
CID 138600898
ethyl 2-oxoacetate;8-(4-iminophosphanylnaphthalen-1-yl)oxy-4H-pyrido[2,3-b]pyrazin-3-one
CID 162112923
tert-butyl 2-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]acetate
CID 147706697
8-tert-butyl-4H-pyrido[2,3-b]pyrazin-3-one
CID 140900846
1-[6-(2-fluorophenoxy)-3-pyridinyl]-3-propan-2-ylurea
CID 42878509
1-(6-phenoxy-3-pyridinyl)-3-prop-2-enylurea
CID 42878418

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)/C(N)=C/C(=N\c1ccccc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)cnc23)nc1.
What is the InChIKey of 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?
The InChIKey is MHZHOEXMNWYAAJ-UYRXBGFRSA-N. The full InChI is InChI=1S/C26H26N8O3/c1-26(2,3)19(27)13-20(31-16-7-5-4-6-8-16)33-25(36)32-17-9-10-22(29-14-17)37-18-11-12-28-24-23(18)30-15-21(35)34-24/h4-15H,27H2,1-3H3,(H,28,34,35)(H2,31,32,33,36)/b19-13-.
What are the key properties of 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?
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 has a molecular weight of 498.55 g/mol, XLogP of 4.25, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155586595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).