2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(methoxymethyl)benzoic acid

C23H21N5O5 — CID 155526588

IUPAC2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(methoxymethyl)benzoic acid
SMILESCOCc1ccc(C(=O)O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
InChIInChI=1S/C23H21N5O5/c1-33-11-13-4-7-16(22(31)32)17(9-13)26-20(29)14-5-2-12(3-6-14)8-15-10-25-19-18(15)21(30)28-23(24)27-19/h2-7,9-10H,8,11H2,1H3,(H,26,29)(H,31,32)(H4,24,25,27,28,30)
InChIKeyZEGLZVITHYSRPB-UHFFFAOYSA-N
MW447.45 g/mol
LogP2.52
Rot. Bonds7

About 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(methoxymethyl)benzoic acid

2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(methoxymethyl)benzoic acid (PubChem CID 155526588) has the molecular formula C23H21N5O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(methoxymethyl)benzoic acid.

Molecular Properties

Compound Name2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(methoxymethyl)benzoic acid
PubChem CID155526588
Molecular FormulaC23H21N5O5
Molecular Weight447.45 g/mol
Exact Mass447.15
IUPAC Name2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(methoxymethyl)benzoic acid
SMILESCOCc1ccc(C(=O)O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
InChIInChI=1S/C23H21N5O5/c1-33-11-13-4-7-16(22(31)32)17(9-13)26-20(29)14-5-2-12(3-6-14)8-15-10-25-19-18(15)21(30)28-23(24)27-19/h2-7,9-10H,8,11H2,1H3,(H,26,29)(H,31,32)(H4,24,25,27,28,30)
InChIKeyZEGLZVITHYSRPB-UHFFFAOYSA-N
XLogP2.52
TPSA163.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 52.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(methoxymethyl)benzoic acid?
The IUPAC name of 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(methoxymethyl)benzoic acid (CID 155526588) is 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(methoxymethyl)benzoic acid.
What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(methoxymethyl)benzoic acid?
The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(methoxymethyl)benzoic acid is COCc1ccc(C(=O)O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1.
What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(methoxymethyl)benzoic acid?
The InChIKey is ZEGLZVITHYSRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5/c1-33-11-13-4-7-16(22(31)32)17(9-13)26-20(29)14-5-2-12(3-6-14)8-15-10-25-19-18(15)21(30)28-23(24)27-19/h2-7,9-10H,8,11H2,1H3,(H,26,29)(H,31,32)(H4,24,25,27,28,30).
What are the key properties of 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(methoxymethyl)benzoic acid?
2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(methoxymethyl)benzoic acid has a molecular weight of 447.45 g/mol, XLogP of 2.52, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(methoxymethyl)benzoic acid is sourced from PubChem (CID 155526588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).