N'-[18-(difluoromethoxy)-5-(2-dimethylphosphorylpyrimidin-5-yl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,12,14(19),15,17-octaen-13-yl]ethanimidamide

C26H24F2N7O2P — CID 178024808

IUPACN'-[18-(difluoromethoxy)-5-(2-dimethylphosphorylpyrimidin-5-yl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,12,14(19),15,17-octaen-13-yl]ethanimidamide
SMILESC/C(N)=N\C1=NC2CC(c3c(OC(F)F)cccc31)n1c2nc2ccc(-c3cnc(P(C)(C)=O)nc3)cc21
InChIInChI=1S/C26H24F2N7O2P/c1-13(29)32-23-16-5-4-6-21(37-25(27)28)22(16)20-10-18(33-23)24-34-17-8-7-14(9-19(17)35(20)24)15-11-30-26(31-12-15)38(2,3)36/h4-9,11-12,18,20,25H,10H2,1-3H3,(H2,29,32,33)
InChIKeyYFRHQKITKBZUQE-UHFFFAOYSA-N
MW535.50 g/mol
LogP4.51
Rot. Bonds4

About N'-[18-(difluoromethoxy)-5-(2-dimethylphosphorylpyrimidin-5-yl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,12,14(19),15,17-octaen-13-yl]ethanimidamide

N'-[18-(difluoromethoxy)-5-(2-dimethylphosphorylpyrimidin-5-yl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,12,14(19),15,17-octaen-13-yl]ethanimidamide (PubChem CID 178024808) has the molecular formula C26H24F2N7O2P and a molecular weight of 535.50 g/mol. Its IUPAC name is N'-[18-(difluoromethoxy)-5-(2-dimethylphosphorylpyrimidin-5-yl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,12,14(19),15,17-octaen-13-yl]ethanimidamide.

Molecular Properties

Compound NameN'-[18-(difluoromethoxy)-5-(2-dimethylphosphorylpyrimidin-5-yl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,12,14(19),15,17-octaen-13-yl]ethanimidamide
PubChem CID178024808
Molecular FormulaC26H24F2N7O2P
Molecular Weight535.50 g/mol
Exact Mass535.17
IUPAC NameN'-[18-(difluoromethoxy)-5-(2-dimethylphosphorylpyrimidin-5-yl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,12,14(19),15,17-octaen-13-yl]ethanimidamide
SMILESC/C(N)=N\C1=NC2CC(c3c(OC(F)F)cccc31)n1c2nc2ccc(-c3cnc(P(C)(C)=O)nc3)cc21
InChIInChI=1S/C26H24F2N7O2P/c1-13(29)32-23-16-5-4-6-21(37-25(27)28)22(16)20-10-18(33-23)24-34-17-8-7-14(9-19(17)35(20)24)15-11-30-26(31-12-15)38(2,3)36/h4-9,11-12,18,20,25H,10H2,1-3H3,(H2,29,32,33)
InChIKeyYFRHQKITKBZUQE-UHFFFAOYSA-N
XLogP4.51
TPSA120.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.50
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N'-[18-(difluoromethoxy)-5-(2-dimethylphosphorylpyrimidin-5-yl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,12,14(19),15,17-octaen-13-yl]ethanimidamide with MolForge

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Related Compounds

(1S,13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-3-pyridinyl)-4-methyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene
CID 178024885
(1S,13S)-11-(difluoromethoxy)-17-(4-dimethylphosphoryl-3-fluorophenyl)-2,5,14,21-tetrazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene
CID 178024869
2-[5-[(1R,11R,13R)-18-(difluoromethoxy)-13-methyl-13-oxo-13λ6-thia-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,12,14,16,18-octaen-5-yl]pyrimidin-2-yl]propan-2-ol
CID 140960175
(1R,11R)-18-(difluoromethoxy)-5-[2-[1-(hydroxyamino)cyclobutyl]pyrimidin-5-yl]-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 178130185
(1R,11R)-18-(difluoromethoxy)-5-(4-dimethylphosphoryl-3,5-difluorophenyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171643837
(1R,11R)-18-(difluoromethoxy)-5-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171643539
1-[(1R,11R)-17-(difluoromethoxy)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-12-yl]ethanone
CID 121263767
2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol
CID 151683934
(1R,11R)-18-(difluoromethoxy)-5-(2-oxo-1H-pyrimidin-5-yl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 121256552
1-[(1R)-18-(difluoromethoxy)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-12-yl]ethanone
CID 137482720
(1R,11R)-5-(2-chloro-6-dimethylphosphoryl-3-pyridinyl)-18-(difluoromethoxy)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171643617
(1S,11S)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 166711316

Frequently Asked Questions

What is the IUPAC name of N'-[18-(difluoromethoxy)-5-(2-dimethylphosphorylpyrimidin-5-yl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,12,14(19),15,17-octaen-13-yl]ethanimidamide?
The IUPAC name of N'-[18-(difluoromethoxy)-5-(2-dimethylphosphorylpyrimidin-5-yl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,12,14(19),15,17-octaen-13-yl]ethanimidamide (CID 178024808) is N'-[18-(difluoromethoxy)-5-(2-dimethylphosphorylpyrimidin-5-yl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,12,14(19),15,17-octaen-13-yl]ethanimidamide.
What is the SMILES notation for N'-[18-(difluoromethoxy)-5-(2-dimethylphosphorylpyrimidin-5-yl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,12,14(19),15,17-octaen-13-yl]ethanimidamide?
The canonical SMILES for N'-[18-(difluoromethoxy)-5-(2-dimethylphosphorylpyrimidin-5-yl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,12,14(19),15,17-octaen-13-yl]ethanimidamide is C/C(N)=N\C1=NC2CC(c3c(OC(F)F)cccc31)n1c2nc2ccc(-c3cnc(P(C)(C)=O)nc3)cc21.
What is the InChIKey of N'-[18-(difluoromethoxy)-5-(2-dimethylphosphorylpyrimidin-5-yl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,12,14(19),15,17-octaen-13-yl]ethanimidamide?
The InChIKey is YFRHQKITKBZUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N7O2P/c1-13(29)32-23-16-5-4-6-21(37-25(27)28)22(16)20-10-18(33-23)24-34-17-8-7-14(9-19(17)35(20)24)15-11-30-26(31-12-15)38(2,3)36/h4-9,11-12,18,20,25H,10H2,1-3H3,(H2,29,32,33).
What are the key properties of N'-[18-(difluoromethoxy)-5-(2-dimethylphosphorylpyrimidin-5-yl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,12,14(19),15,17-octaen-13-yl]ethanimidamide?
N'-[18-(difluoromethoxy)-5-(2-dimethylphosphorylpyrimidin-5-yl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,12,14(19),15,17-octaen-13-yl]ethanimidamide has a molecular weight of 535.50 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[18-(difluoromethoxy)-5-(2-dimethylphosphorylpyrimidin-5-yl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,12,14(19),15,17-octaen-13-yl]ethanimidamide is sourced from PubChem (CID 178024808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).