ditert-butyl [3-[1-[(3-fluoro-5-methylphenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl phosphate

C33H42FN4O6P — CID 146246746

IUPACditert-butyl [3-[1-[(3-fluoro-5-methylphenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl phosphate
SMILESCc1cc(F)cc(Cn2ccc(-c3cn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c4ncc(N5CCOCC5)cc34)cc2=O)c1
InChIInChI=1S/C33H42FN4O6P/c1-23-14-24(16-26(34)15-23)20-37-9-8-25(17-30(37)39)29-21-38(22-42-45(40,43-32(2,3)4)44-33(5,6)7)31-28(29)18-27(19-35-31)36-10-12-41-13-11-36/h8-9,14-19,21H,10-13,20,22H2,1-7H3
InChIKeyULGZVKOMNQKQGD-UHFFFAOYSA-N
MW640.69 g/mol
LogP6.91
Rot. Bonds9

About ditert-butyl [3-[1-[(3-fluoro-5-methylphenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl phosphate

ditert-butyl [3-[1-[(3-fluoro-5-methylphenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl phosphate (PubChem CID 146246746) has the molecular formula C33H42FN4O6P and a molecular weight of 640.69 g/mol. Its IUPAC name is ditert-butyl [3-[1-[(3-fluoro-5-methylphenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl phosphate.

Molecular Properties

Compound Nameditert-butyl [3-[1-[(3-fluoro-5-methylphenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl phosphate
PubChem CID146246746
Molecular FormulaC33H42FN4O6P
Molecular Weight640.69 g/mol
Exact Mass640.28
IUPAC Nameditert-butyl [3-[1-[(3-fluoro-5-methylphenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl phosphate
SMILESCc1cc(F)cc(Cn2ccc(-c3cn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c4ncc(N5CCOCC5)cc34)cc2=O)c1
InChIInChI=1S/C33H42FN4O6P/c1-23-14-24(16-26(34)15-23)20-37-9-8-25(17-30(37)39)29-21-38(22-42-45(40,43-32(2,3)4)44-33(5,6)7)31-28(29)18-27(19-35-31)36-10-12-41-13-11-36/h8-9,14-19,21H,10-13,20,22H2,1-7H3
InChIKeyULGZVKOMNQKQGD-UHFFFAOYSA-N
XLogP6.91
TPSA97.05 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.69
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl [3-[1-[(3-fluoro-5-methylphenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl phosphate?
The IUPAC name of ditert-butyl [3-[1-[(3-fluoro-5-methylphenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl phosphate (CID 146246746) is ditert-butyl [3-[1-[(3-fluoro-5-methylphenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl phosphate.
What is the SMILES notation for ditert-butyl [3-[1-[(3-fluoro-5-methylphenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl phosphate?
The canonical SMILES for ditert-butyl [3-[1-[(3-fluoro-5-methylphenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl phosphate is Cc1cc(F)cc(Cn2ccc(-c3cn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c4ncc(N5CCOCC5)cc34)cc2=O)c1.
What is the InChIKey of ditert-butyl [3-[1-[(3-fluoro-5-methylphenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl phosphate?
The InChIKey is ULGZVKOMNQKQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN4O6P/c1-23-14-24(16-26(34)15-23)20-37-9-8-25(17-30(37)39)29-21-38(22-42-45(40,43-32(2,3)4)44-33(5,6)7)31-28(29)18-27(19-35-31)36-10-12-41-13-11-36/h8-9,14-19,21H,10-13,20,22H2,1-7H3.
What are the key properties of ditert-butyl [3-[1-[(3-fluoro-5-methylphenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl phosphate?
ditert-butyl [3-[1-[(3-fluoro-5-methylphenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl phosphate has a molecular weight of 640.69 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl [3-[1-[(3-fluoro-5-methylphenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl phosphate is sourced from PubChem (CID 146246746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).