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

C29H23FN8O6 — CID 59801908

IUPAC7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
SMILESNc1c(NCc2cc(CNC(=O)c3c[nH]c4c(C(=O)NCc5ccc6c(c5)NC(=O)CO6)ncnc34)ccc2F)c(=O)c1=O
InChIInChI=1S/C29H23FN8O6/c30-17-3-1-13(5-15(17)9-32-23-21(31)26(40)27(23)41)7-34-28(42)16-10-33-24-22(16)36-12-37-25(24)29(43)35-8-14-2-4-19-18(6-14)38-20(39)11-44-19/h1-6,10,12,32-33H,7-9,11,31H2,(H,34,42)(H,35,43)(H,38,39)
InChIKeyMGKQXHNPMGFCKL-UHFFFAOYSA-N
MW598.55 g/mol
LogP1.08
Rot. Bonds9

About 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]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)amino]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 59801908) has the molecular formula C29H23FN8O6 and a molecular weight of 598.55 g/mol. Its IUPAC name is 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]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)amino]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 CID59801908
Molecular FormulaC29H23FN8O6
Molecular Weight598.55 g/mol
Exact Mass598.17
IUPAC Name7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
SMILESNc1c(NCc2cc(CNC(=O)c3c[nH]c4c(C(=O)NCc5ccc6c(c5)NC(=O)CO6)ncnc34)ccc2F)c(=O)c1=O
InChIInChI=1S/C29H23FN8O6/c30-17-3-1-13(5-15(17)9-32-23-21(31)26(40)27(23)41)7-34-28(42)16-10-33-24-22(16)36-12-37-25(24)29(43)35-8-14-2-4-19-18(6-14)38-20(39)11-44-19/h1-6,10,12,32-33H,7-9,11,31H2,(H,34,42)(H,35,43)(H,38,39)
InChIKeyMGKQXHNPMGFCKL-UHFFFAOYSA-N
XLogP1.08
TPSA210.29 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.55
LogP ≤ 51.08
H-Bond Donors ≤ 56
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)amino]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)amino]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)amino]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 59801908) is 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]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)amino]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)amino]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 Nc1c(NCc2cc(CNC(=O)c3c[nH]c4c(C(=O)NCc5ccc6c(c5)NC(=O)CO6)ncnc34)ccc2F)c(=O)c1=O.
What is the InChIKey of 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]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 MGKQXHNPMGFCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN8O6/c30-17-3-1-13(5-15(17)9-32-23-21(31)26(40)27(23)41)7-34-28(42)16-10-33-24-22(16)36-12-37-25(24)29(43)35-8-14-2-4-19-18(6-14)38-20(39)11-44-19/h1-6,10,12,32-33H,7-9,11,31H2,(H,34,42)(H,35,43)(H,38,39).
What are the key properties of 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]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)amino]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 598.55 g/mol, XLogP of 1.08, 9 rotatable bonds, 6 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)amino]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 59801908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).