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

C25H22N6O5 — CID 59801955

IUPAC7-N-[(3-methoxyphenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
SMILESCOc1cccc(CNC(=O)c2c[nH]c3c(C(=O)NCc4ccc5c(c4)NC(=O)CO5)ncnc23)c1
InChIInChI=1S/C25H22N6O5/c1-35-16-4-2-3-14(7-16)9-27-24(33)17-11-26-22-21(17)29-13-30-23(22)25(34)28-10-15-5-6-19-18(8-15)31-20(32)12-36-19/h2-8,11,13,26H,9-10,12H2,1H3,(H,27,33)(H,28,34)(H,31,32)
InChIKeyMSXYGBBYKXXUIZ-UHFFFAOYSA-N
MW486.49 g/mol
LogP2.16
Rot. Bonds7

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

7-N-[(3-methoxyphenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide (PubChem CID 59801955) has the molecular formula C25H22N6O5 and a molecular weight of 486.49 g/mol. Its IUPAC name is 7-N-[(3-methoxyphenyl)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-methoxyphenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
PubChem CID59801955
Molecular FormulaC25H22N6O5
Molecular Weight486.49 g/mol
Exact Mass486.17
IUPAC Name7-N-[(3-methoxyphenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
SMILESCOc1cccc(CNC(=O)c2c[nH]c3c(C(=O)NCc4ccc5c(c4)NC(=O)CO5)ncnc23)c1
InChIInChI=1S/C25H22N6O5/c1-35-16-4-2-3-14(7-16)9-27-24(33)17-11-26-22-21(17)29-13-30-23(22)25(34)28-10-15-5-6-19-18(8-15)31-20(32)12-36-19/h2-8,11,13,26H,9-10,12H2,1H3,(H,27,33)(H,28,34)(H,31,32)
InChIKeyMSXYGBBYKXXUIZ-UHFFFAOYSA-N
XLogP2.16
TPSA147.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 7-N-[(3-methoxyphenyl)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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Related Compounds

4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(pyridin-3-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802114
7-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802090
7-N,7-N-dimethyl-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802156
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 25142543
4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801940
7-N-(3-methylbutyl)-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802034
7-N-[(2-fluorophenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802136
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 159717112
7-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801959
4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801903
7-N-[(1-benzylpiperidin-4-yl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801987
7-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802083

Frequently Asked Questions

What is the IUPAC name of 7-N-[(3-methoxyphenyl)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-methoxyphenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide (CID 59801955) is 7-N-[(3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide is COc1cccc(CNC(=O)c2c[nH]c3c(C(=O)NCc4ccc5c(c4)NC(=O)CO5)ncnc23)c1.
What is the InChIKey of 7-N-[(3-methoxyphenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?
The InChIKey is MSXYGBBYKXXUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O5/c1-35-16-4-2-3-14(7-16)9-27-24(33)17-11-26-22-21(17)29-13-30-23(22)25(34)28-10-15-5-6-19-18(8-15)31-20(32)12-36-19/h2-8,11,13,26H,9-10,12H2,1H3,(H,27,33)(H,28,34)(H,31,32).
What are the key properties of 7-N-[(3-methoxyphenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?
7-N-[(3-methoxyphenyl)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 486.49 g/mol, XLogP of 2.16, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(3-methoxyphenyl)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 59801955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).