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

C25H21FN6O4 — CID 59801922

IUPAC7-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2c[nH]c3c(C(=O)NCc4ccc5c(c4)NC(=O)CO5)ncnc23)ccc1F
InChIInChI=1S/C25H21FN6O4/c1-13-6-14(2-4-17(13)26)8-28-24(34)16-10-27-22-21(16)30-12-31-23(22)25(35)29-9-15-3-5-19-18(7-15)32-20(33)11-36-19/h2-7,10,12,27H,8-9,11H2,1H3,(H,28,34)(H,29,35)(H,32,33)
InChIKeyFZYMJHWWBGYVFK-UHFFFAOYSA-N
MW488.48 g/mol
LogP2.60
Rot. Bonds6

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

7-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide (PubChem CID 59801922) has the molecular formula C25H21FN6O4 and a molecular weight of 488.48 g/mol. Its IUPAC name is 7-N-[(4-fluoro-3-methylphenyl)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-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
PubChem CID59801922
Molecular FormulaC25H21FN6O4
Molecular Weight488.48 g/mol
Exact Mass488.16
IUPAC Name7-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2c[nH]c3c(C(=O)NCc4ccc5c(c4)NC(=O)CO5)ncnc23)ccc1F
InChIInChI=1S/C25H21FN6O4/c1-13-6-14(2-4-17(13)26)8-28-24(34)16-10-27-22-21(16)30-12-31-23(22)25(35)29-9-15-3-5-19-18(7-15)32-20(33)11-36-19/h2-7,10,12,27H,8-9,11H2,1H3,(H,28,34)(H,29,35)(H,32,33)
InChIKeyFZYMJHWWBGYVFK-UHFFFAOYSA-N
XLogP2.60
TPSA138.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 7-N-[(4-fluoro-3-methylphenyl)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-[(4-fluoro-3-methylphenyl)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-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide (CID 59801922) is 7-N-[(4-fluoro-3-methylphenyl)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-[(4-fluoro-3-methylphenyl)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-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide is Cc1cc(CNC(=O)c2c[nH]c3c(C(=O)NCc4ccc5c(c4)NC(=O)CO5)ncnc23)ccc1F.
What is the InChIKey of 7-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?
The InChIKey is FZYMJHWWBGYVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O4/c1-13-6-14(2-4-17(13)26)8-28-24(34)16-10-27-22-21(16)30-12-31-23(22)25(35)29-9-15-3-5-19-18(7-15)32-20(33)11-36-19/h2-7,10,12,27H,8-9,11H2,1H3,(H,28,34)(H,29,35)(H,32,33).
What are the key properties of 7-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?
7-N-[(4-fluoro-3-methylphenyl)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 488.48 g/mol, XLogP of 2.60, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(4-fluoro-3-methylphenyl)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 59801922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).