[1-[[1-[[6-[(2,4-difluorophenyl)methoxy]-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid

C28H28F2N8O6 — CID 146348046

IUPAC[1-[[1-[[6-[(2,4-difluorophenyl)methoxy]-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid
SMILESCN(C)C(=O)C=CCCC(NC(=O)O)C(=O)Nc1cccn(Cc2nc3ncnc(OCc4ccc(F)cc4F)c3[nH]2)c1=O
InChIInChI=1S/C28H28F2N8O6/c1-37(2)22(39)8-4-3-6-19(34-28(42)43)25(40)33-20-7-5-11-38(27(20)41)13-21-35-23-24(36-21)31-15-32-26(23)44-14-16-9-10-17(29)12-18(16)30/h4-5,7-12,15,19,34H,3,6,13-14H2,1-2H3,(H,33,40)(H,42,43)(H,31,32,35,36)
InChIKeyXEDSNYCOVGKFOV-UHFFFAOYSA-N
MW610.58 g/mol
LogP2.42
Rot. Bonds12

About [1-[[1-[[6-[(2,4-difluorophenyl)methoxy]-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid

[1-[[1-[[6-[(2,4-difluorophenyl)methoxy]-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid (PubChem CID 146348046) has the molecular formula C28H28F2N8O6 and a molecular weight of 610.58 g/mol. Its IUPAC name is [1-[[1-[[6-[(2,4-difluorophenyl)methoxy]-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[1-[[6-[(2,4-difluorophenyl)methoxy]-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid
PubChem CID146348046
Molecular FormulaC28H28F2N8O6
Molecular Weight610.58 g/mol
Exact Mass610.21
IUPAC Name[1-[[1-[[6-[(2,4-difluorophenyl)methoxy]-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid
SMILESCN(C)C(=O)C=CCCC(NC(=O)O)C(=O)Nc1cccn(Cc2nc3ncnc(OCc4ccc(F)cc4F)c3[nH]2)c1=O
InChIInChI=1S/C28H28F2N8O6/c1-37(2)22(39)8-4-3-6-19(34-28(42)43)25(40)33-20-7-5-11-38(27(20)41)13-21-35-23-24(36-21)31-15-32-26(23)44-14-16-9-10-17(29)12-18(16)30/h4-5,7-12,15,19,34H,3,6,13-14H2,1-2H3,(H,33,40)(H,42,43)(H,31,32,35,36)
InChIKeyXEDSNYCOVGKFOV-UHFFFAOYSA-N
XLogP2.42
TPSA184.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.58
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1-[[1-[[6-[(2,4-difluorophenyl)methoxy]-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[1-[[6-[(2,4-difluorophenyl)methoxy]-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid?
The IUPAC name of [1-[[1-[[6-[(2,4-difluorophenyl)methoxy]-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid (CID 146348046) is [1-[[1-[[6-[(2,4-difluorophenyl)methoxy]-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid.
What is the SMILES notation for [1-[[1-[[6-[(2,4-difluorophenyl)methoxy]-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid?
The canonical SMILES for [1-[[1-[[6-[(2,4-difluorophenyl)methoxy]-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid is CN(C)C(=O)C=CCCC(NC(=O)O)C(=O)Nc1cccn(Cc2nc3ncnc(OCc4ccc(F)cc4F)c3[nH]2)c1=O.
What is the InChIKey of [1-[[1-[[6-[(2,4-difluorophenyl)methoxy]-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid?
The InChIKey is XEDSNYCOVGKFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N8O6/c1-37(2)22(39)8-4-3-6-19(34-28(42)43)25(40)33-20-7-5-11-38(27(20)41)13-21-35-23-24(36-21)31-15-32-26(23)44-14-16-9-10-17(29)12-18(16)30/h4-5,7-12,15,19,34H,3,6,13-14H2,1-2H3,(H,33,40)(H,42,43)(H,31,32,35,36).
What are the key properties of [1-[[1-[[6-[(2,4-difluorophenyl)methoxy]-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid?
[1-[[1-[[6-[(2,4-difluorophenyl)methoxy]-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid has a molecular weight of 610.58 g/mol, XLogP of 2.42, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-[[6-[(2,4-difluorophenyl)methoxy]-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid is sourced from PubChem (CID 146348046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).