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

C23H21N5O5 — CID 139207783

IUPAC2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
InChIInChI=1S/C23H21N5O5/c1-33-16-7-6-14(9-18(29)30)17(10-16)26-21(31)13-4-2-12(3-5-13)8-15-11-25-20-19(15)22(32)28-23(24)27-20/h2-7,10-11H,8-9H2,1H3,(H,26,31)(H,29,30)(H4,24,25,27,28,32)
InChIKeyUOZOJZZNBFZRTI-UHFFFAOYSA-N
MW447.45 g/mol
LogP2.31
Rot. Bonds7

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

2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxyphenyl]acetic acid (PubChem CID 139207783) has the molecular formula C23H21N5O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxyphenyl]acetic acid
PubChem CID139207783
Molecular FormulaC23H21N5O5
Molecular Weight447.45 g/mol
Exact Mass447.15
IUPAC Name2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
InChIInChI=1S/C23H21N5O5/c1-33-16-7-6-14(9-18(29)30)17(10-16)26-21(31)13-4-2-12(3-5-13)8-15-11-25-20-19(15)22(32)28-23(24)27-20/h2-7,10-11H,8-9H2,1H3,(H,26,31)(H,29,30)(H4,24,25,27,28,32)
InChIKeyUOZOJZZNBFZRTI-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxyphenyl]acetic acid with MolForge

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Related Compounds

Pyrrolo-pyrimidone, 4
CID 135874060
2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzene-1,4-dicarboxylic acid
CID 139207787
2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-methoxybenzoic acid
CID 139207788
2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-carbamoylbenzoic acid
CID 139207790
3-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-(carboxymethyl)benzoic acid
CID 139207792
[2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)phenyl]acetic acid
CID 139207782
2-({4-[(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzoic acid
CID 139207784
2-[[4-[(2-Amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-5-methoxybenzoic acid
CID 155526575
2-[[4-[(2-Amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(methoxymethyl)benzoic acid
CID 155526588
3-[[4-[(2-Amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid
CID 155534048
4-[[4-[(2-Amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]benzoic acid
CID 155553154
US11046681, Example 157
CID 138608224

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxyphenyl]acetic acid (CID 139207783) is 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1.
What is the InChIKey of 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxyphenyl]acetic acid?
The InChIKey is UOZOJZZNBFZRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5/c1-33-16-7-6-14(9-18(29)30)17(10-16)26-21(31)13-4-2-12(3-5-13)8-15-11-25-20-19(15)22(32)28-23(24)27-20/h2-7,10-11H,8-9H2,1H3,(H,26,31)(H,29,30)(H4,24,25,27,28,32).
What are the key properties of 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxyphenyl]acetic acid?
2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxyphenyl]acetic acid has a molecular weight of 447.45 g/mol, XLogP of 2.31, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 139207783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).