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

C25H21FN6O4 — CID 59802128

IUPAC7-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
SMILESC[C@H](NC(=O)c1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12)c1ccc(F)cc1
InChIInChI=1S/C25H21FN6O4/c1-13(15-3-5-16(26)6-4-15)31-24(34)17-10-27-22-21(17)29-12-30-23(22)25(35)28-9-14-2-7-19-18(8-14)32-20(33)11-36-19/h2-8,10,12-13,27H,9,11H2,1H3,(H,28,35)(H,31,34)(H,32,33)/t13-/m0/s1
InChIKeyROQXFDUYXXFKJF-ZDUSSCGKSA-N
MW488.48 g/mol
LogP2.85
Rot. Bonds6

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

7-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide (PubChem CID 59802128) has the molecular formula C25H21FN6O4 and a molecular weight of 488.48 g/mol. Its IUPAC name is 7-N-[(1S)-1-(4-fluorophenyl)ethyl]-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-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
PubChem CID59802128
Molecular FormulaC25H21FN6O4
Molecular Weight488.48 g/mol
Exact Mass488.16
IUPAC Name7-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
SMILESC[C@H](NC(=O)c1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12)c1ccc(F)cc1
InChIInChI=1S/C25H21FN6O4/c1-13(15-3-5-16(26)6-4-15)31-24(34)17-10-27-22-21(17)29-12-30-23(22)25(35)28-9-14-2-7-19-18(8-14)32-20(33)11-36-19/h2-8,10,12-13,27H,9,11H2,1H3,(H,28,35)(H,31,34)(H,32,33)/t13-/m0/s1
InChIKeyROQXFDUYXXFKJF-ZDUSSCGKSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 7-N-[(1S)-1-(4-fluorophenyl)ethyl]-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-[(1S)-1-(4-fluorophenyl)ethyl]-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-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide (CID 59802128) is 7-N-[(1S)-1-(4-fluorophenyl)ethyl]-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-[(1S)-1-(4-fluorophenyl)ethyl]-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-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide is C[C@H](NC(=O)c1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12)c1ccc(F)cc1.
What is the InChIKey of 7-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?
The InChIKey is ROQXFDUYXXFKJF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H21FN6O4/c1-13(15-3-5-16(26)6-4-15)31-24(34)17-10-27-22-21(17)29-12-30-23(22)25(35)28-9-14-2-7-19-18(8-14)32-20(33)11-36-19/h2-8,10,12-13,27H,9,11H2,1H3,(H,28,35)(H,31,34)(H,32,33)/t13-/m0/s1.
What are the key properties of 7-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?
7-N-[(1S)-1-(4-fluorophenyl)ethyl]-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 2.85, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(1S)-1-(4-fluorophenyl)ethyl]-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 59802128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).