2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-[[2-(dimethylamino)ethylcarbamoylamino]methyl]phenyl]-4-hydroxyphenyl]acetic acid

C27H30N6O4 — CID 135559078

IUPAC2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-[[2-(dimethylamino)ethylcarbamoylamino]methyl]phenyl]-4-hydroxyphenyl]acetic acid
SMILESCN(C)CCNC(=O)NCc1cccc(-c2cc(CC(=O)O)cc(-c3cc4nc(N)ccc4[nH]3)c2O)c1
InChIInChI=1S/C27H30N6O4/c1-33(2)9-8-29-27(37)30-15-16-4-3-5-18(10-16)19-11-17(13-25(34)35)12-20(26(19)36)22-14-23-21(31-22)6-7-24(28)32-23/h3-7,10-12,14,31,36H,8-9,13,15H2,1-2H3,(H2,28,32)(H,34,35)(H2,29,30,37)
InChIKeyAAUFDSDFIMEUEV-UHFFFAOYSA-N
MW502.58 g/mol
LogP3.17
Rot. Bonds9

About 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-[[2-(dimethylamino)ethylcarbamoylamino]methyl]phenyl]-4-hydroxyphenyl]acetic acid

2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-[[2-(dimethylamino)ethylcarbamoylamino]methyl]phenyl]-4-hydroxyphenyl]acetic acid (PubChem CID 135559078) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-[[2-(dimethylamino)ethylcarbamoylamino]methyl]phenyl]-4-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-[[2-(dimethylamino)ethylcarbamoylamino]methyl]phenyl]-4-hydroxyphenyl]acetic acid
PubChem CID135559078
Molecular FormulaC27H30N6O4
Molecular Weight502.58 g/mol
Exact Mass502.23
IUPAC Name2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-[[2-(dimethylamino)ethylcarbamoylamino]methyl]phenyl]-4-hydroxyphenyl]acetic acid
SMILESCN(C)CCNC(=O)NCc1cccc(-c2cc(CC(=O)O)cc(-c3cc4nc(N)ccc4[nH]3)c2O)c1
InChIInChI=1S/C27H30N6O4/c1-33(2)9-8-29-27(37)30-15-16-4-3-5-18(10-16)19-11-17(13-25(34)35)12-20(26(19)36)22-14-23-21(31-22)6-7-24(28)32-23/h3-7,10-12,14,31,36H,8-9,13,15H2,1-2H3,(H2,28,32)(H,34,35)(H2,29,30,37)
InChIKeyAAUFDSDFIMEUEV-UHFFFAOYSA-N
XLogP3.17
TPSA156.60 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 53.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(5-carbamimidoyl-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene)-5-{5-[(carbamoylamino)methyl]-2-hydroxyphenyl}-4-oxocyclohexa-1,5-dien-1-yl]butanedioic acid
CID 135450157
[5-(5-Amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitro-3-biphenylyl]acetic acid
CID 135431470
2-(3-{5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl}-4-hydroxy-5-(3-{[(phenylcarbamoyl)amino]methyl}phenyl)phenyl)acetic acid
CID 135490247
2-(3-{5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl}-4-hydroxy-5-(3-{[(pyridin-3-ylcarbamoyl)amino]methyl}phenyl)phenyl)acetic acid
CID 135559077
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(3-acetamidophenyl)-4-hydroxyphenyl]butanedioic acid
CID 135559114
2-(3-{5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl}-4-hydroxy-5-(3-hydroxyphenyl)phenyl)acetic acid
CID 135559075
(2R)-2-[5-(5-Carbamimidoyl-1H-benzoimidazol-2-YL)-6,2'-dihydroxy-5'-ureidomethyl-biphenyl-3-YL]-succinic acid
CID 135431465
2-[3-(4-amino-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[3-[[(2,6-difluorophenyl)carbamoylamino]methyl]phenyl]-4-hydroxyphenyl]-2-methylpropanoic acid
CID 16007120
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[(carbamoylamino)methyl]-2-hydroxyphenyl]-4-hydroxyphenyl]acetic acid
CID 136043834
2-(3-{5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl}-4-hydroxy-5-phenylphenyl)acetic acid
CID 135559073
5-Aminopyrrolo[3,2-b]pyridine 7
CID 135559074
2-[3-(4-amino-1H-pyrrolo[3,2-c]pyridin-2-yl)-4-hydroxy-5-[3-[[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
CID 44415713

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-[[2-(dimethylamino)ethylcarbamoylamino]methyl]phenyl]-4-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-[[2-(dimethylamino)ethylcarbamoylamino]methyl]phenyl]-4-hydroxyphenyl]acetic acid (CID 135559078) is 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-[[2-(dimethylamino)ethylcarbamoylamino]methyl]phenyl]-4-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-[[2-(dimethylamino)ethylcarbamoylamino]methyl]phenyl]-4-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-[[2-(dimethylamino)ethylcarbamoylamino]methyl]phenyl]-4-hydroxyphenyl]acetic acid is CN(C)CCNC(=O)NCc1cccc(-c2cc(CC(=O)O)cc(-c3cc4nc(N)ccc4[nH]3)c2O)c1.
What is the InChIKey of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-[[2-(dimethylamino)ethylcarbamoylamino]methyl]phenyl]-4-hydroxyphenyl]acetic acid?
The InChIKey is AAUFDSDFIMEUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-33(2)9-8-29-27(37)30-15-16-4-3-5-18(10-16)19-11-17(13-25(34)35)12-20(26(19)36)22-14-23-21(31-22)6-7-24(28)32-23/h3-7,10-12,14,31,36H,8-9,13,15H2,1-2H3,(H2,28,32)(H,34,35)(H2,29,30,37).
What are the key properties of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-[[2-(dimethylamino)ethylcarbamoylamino]methyl]phenyl]-4-hydroxyphenyl]acetic acid?
2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-[[2-(dimethylamino)ethylcarbamoylamino]methyl]phenyl]-4-hydroxyphenyl]acetic acid has a molecular weight of 502.58 g/mol, XLogP of 3.17, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-[3-[[2-(dimethylamino)ethylcarbamoylamino]methyl]phenyl]-4-hydroxyphenyl]acetic acid is sourced from PubChem (CID 135559078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).