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

C23H21N5O5 — CID 155518938

IUPAC2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-3-(methoxymethyl)benzoic acid
SMILESCOCc1cccc(C(=O)O)c1NC(=O)c1ccc(Cc2c[nH]c3nc(N)[nH]c(=O)c23)cc1
InChIInChI=1S/C23H21N5O5/c1-33-11-14-3-2-4-16(22(31)32)18(14)26-20(29)13-7-5-12(6-8-13)9-15-10-25-19-17(15)21(30)28-23(24)27-19/h2-8,10H,9,11H2,1H3,(H,26,29)(H,31,32)(H4,24,25,27,28,30)
InChIKeyDQIDFIKYNHPXIK-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]-3-(methoxymethyl)benzoic acid

2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-3-(methoxymethyl)benzoic acid (PubChem CID 155518938) 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]-3-(methoxymethyl)benzoic acid.

Molecular Properties

Compound Name2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-3-(methoxymethyl)benzoic acid
PubChem CID155518938
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]-3-(methoxymethyl)benzoic acid
SMILESCOCc1cccc(C(=O)O)c1NC(=O)c1ccc(Cc2c[nH]c3nc(N)[nH]c(=O)c23)cc1
InChIInChI=1S/C23H21N5O5/c1-33-11-14-3-2-4-16(22(31)32)18(14)26-20(29)13-7-5-12(6-8-13)9-15-10-25-19-17(15)21(30)28-23(24)27-19/h2-8,10H,9,11H2,1H3,(H,26,29)(H,31,32)(H4,24,25,27,28,30)
InChIKeyDQIDFIKYNHPXIK-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]-3-(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]-3-(methoxymethyl)benzoic acid (CID 155518938) is 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-3-(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]-3-(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]-3-(methoxymethyl)benzoic acid is COCc1cccc(C(=O)O)c1NC(=O)c1ccc(Cc2c[nH]c3nc(N)[nH]c(=O)c23)cc1.
What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-3-(methoxymethyl)benzoic acid?
The InChIKey is DQIDFIKYNHPXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5/c1-33-11-14-3-2-4-16(22(31)32)18(14)26-20(29)13-7-5-12(6-8-13)9-15-10-25-19-17(15)21(30)28-23(24)27-19/h2-8,10H,9,11H2,1H3,(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]-3-(methoxymethyl)benzoic acid?
2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-3-(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]-3-(methoxymethyl)benzoic acid is sourced from PubChem (CID 155518938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).