7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)-methylamino]methyl]-4-fluorophenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide

C30H25FN8O6 — CID 59802033

IUPAC7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)-methylamino]methyl]-4-fluorophenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
SMILESCN(Cc1cc(CNC(=O)c2c[nH]c3c(C(=O)NCc4ccc5c(c4)NC(=O)CO5)ncnc23)ccc1F)c1c(N)c(=O)c1=O
InChIInChI=1S/C30H25FN8O6/c1-39(26-22(32)27(41)28(26)42)11-16-6-14(2-4-18(16)31)8-34-29(43)17-10-33-24-23(17)36-13-37-25(24)30(44)35-9-15-3-5-20-19(7-15)38-21(40)12-45-20/h2-7,10,13,33H,8-9,11-12,32H2,1H3,(H,34,43)(H,35,44)(H,38,40)
InChIKeySVAPONGDWLFEIN-UHFFFAOYSA-N
MW612.58 g/mol
LogP1.10
Rot. Bonds9

About 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)-methylamino]methyl]-4-fluorophenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide

7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)-methylamino]methyl]-4-fluorophenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide (PubChem CID 59802033) has the molecular formula C30H25FN8O6 and a molecular weight of 612.58 g/mol. Its IUPAC name is 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)-methylamino]methyl]-4-fluorophenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)-methylamino]methyl]-4-fluorophenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
PubChem CID59802033
Molecular FormulaC30H25FN8O6
Molecular Weight612.58 g/mol
Exact Mass612.19
IUPAC Name7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)-methylamino]methyl]-4-fluorophenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
SMILESCN(Cc1cc(CNC(=O)c2c[nH]c3c(C(=O)NCc4ccc5c(c4)NC(=O)CO5)ncnc23)ccc1F)c1c(N)c(=O)c1=O
InChIInChI=1S/C30H25FN8O6/c1-39(26-22(32)27(41)28(26)42)11-16-6-14(2-4-18(16)31)8-34-29(43)17-10-33-24-23(17)36-13-37-25(24)30(44)35-9-15-3-5-20-19(7-15)38-21(40)12-45-20/h2-7,10,13,33H,8-9,11-12,32H2,1H3,(H,34,43)(H,35,44)(H,38,40)
InChIKeySVAPONGDWLFEIN-UHFFFAOYSA-N
XLogP1.10
TPSA201.50 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.58
LogP ≤ 51.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)-methylamino]methyl]-4-fluorophenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)-methylamino]methyl]-4-fluorophenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?
The IUPAC name of 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)-methylamino]methyl]-4-fluorophenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide (CID 59802033) is 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)-methylamino]methyl]-4-fluorophenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide.
What is the SMILES notation for 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)-methylamino]methyl]-4-fluorophenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?
The canonical SMILES for 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)-methylamino]methyl]-4-fluorophenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide is CN(Cc1cc(CNC(=O)c2c[nH]c3c(C(=O)NCc4ccc5c(c4)NC(=O)CO5)ncnc23)ccc1F)c1c(N)c(=O)c1=O.
What is the InChIKey of 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)-methylamino]methyl]-4-fluorophenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?
The InChIKey is SVAPONGDWLFEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN8O6/c1-39(26-22(32)27(41)28(26)42)11-16-6-14(2-4-18(16)31)8-34-29(43)17-10-33-24-23(17)36-13-37-25(24)30(44)35-9-15-3-5-20-19(7-15)38-21(40)12-45-20/h2-7,10,13,33H,8-9,11-12,32H2,1H3,(H,34,43)(H,35,44)(H,38,40).
What are the key properties of 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)-methylamino]methyl]-4-fluorophenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?
7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)-methylamino]methyl]-4-fluorophenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide has a molecular weight of 612.58 g/mol, XLogP of 1.10, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)-methylamino]methyl]-4-fluorophenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide is sourced from PubChem (CID 59802033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).