[(E,2S)-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] N,N-dimethylcarbamate

C30H32F2N8O6 — CID 146349334

IUPAC[(E,2S)-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] N,N-dimethylcarbamate
SMILESCN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3ncnc(OCc4ccc(F)cc4F)c3[nH]2)c1=O
InChIInChI=1S/C30H32F2N8O6/c1-38(2)24(41)10-6-5-9-22(46-30(44)39(3)4)27(42)35-21-8-7-13-40(29(21)43)15-23-36-25-26(37-23)33-17-34-28(25)45-16-18-11-12-19(31)14-20(18)32/h6-8,10-14,17,22H,5,9,15-16H2,1-4H3,(H,35,42)(H,33,34,36,37)/b10-6+/t22-/m0/s1
InChIKeyJNZGJDWWWJPZCQ-FLVSMNSFSA-N
MW638.63 g/mol
LogP2.85
Rot. Bonds12

About [(E,2S)-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] N,N-dimethylcarbamate

[(E,2S)-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] N,N-dimethylcarbamate (PubChem CID 146349334) has the molecular formula C30H32F2N8O6 and a molecular weight of 638.63 g/mol. Its IUPAC name is [(E,2S)-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] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(E,2S)-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] N,N-dimethylcarbamate
PubChem CID146349334
Molecular FormulaC30H32F2N8O6
Molecular Weight638.63 g/mol
Exact Mass638.24
IUPAC Name[(E,2S)-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] N,N-dimethylcarbamate
SMILESCN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3ncnc(OCc4ccc(F)cc4F)c3[nH]2)c1=O
InChIInChI=1S/C30H32F2N8O6/c1-38(2)24(41)10-6-5-9-22(46-30(44)39(3)4)27(42)35-21-8-7-13-40(29(21)43)15-23-36-25-26(37-23)33-17-34-28(25)45-16-18-11-12-19(31)14-20(18)32/h6-8,10-14,17,22H,5,9,15-16H2,1-4H3,(H,35,42)(H,33,34,36,37)/b10-6+/t22-/m0/s1
InChIKeyJNZGJDWWWJPZCQ-FLVSMNSFSA-N
XLogP2.85
TPSA164.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.63
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(E,2S)-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] N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,2S)-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] N,N-dimethylcarbamate?
The IUPAC name of [(E,2S)-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] N,N-dimethylcarbamate (CID 146349334) is [(E,2S)-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] N,N-dimethylcarbamate.
What is the SMILES notation for [(E,2S)-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] N,N-dimethylcarbamate?
The canonical SMILES for [(E,2S)-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] N,N-dimethylcarbamate is CN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3ncnc(OCc4ccc(F)cc4F)c3[nH]2)c1=O.
What is the InChIKey of [(E,2S)-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] N,N-dimethylcarbamate?
The InChIKey is JNZGJDWWWJPZCQ-FLVSMNSFSA-N. The full InChI is InChI=1S/C30H32F2N8O6/c1-38(2)24(41)10-6-5-9-22(46-30(44)39(3)4)27(42)35-21-8-7-13-40(29(21)43)15-23-36-25-26(37-23)33-17-34-28(25)45-16-18-11-12-19(31)14-20(18)32/h6-8,10-14,17,22H,5,9,15-16H2,1-4H3,(H,35,42)(H,33,34,36,37)/b10-6+/t22-/m0/s1.
What are the key properties of [(E,2S)-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] N,N-dimethylcarbamate?
[(E,2S)-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] N,N-dimethylcarbamate has a molecular weight of 638.63 g/mol, XLogP of 2.85, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-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] N,N-dimethylcarbamate is sourced from PubChem (CID 146349334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).