2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]acetic acid

C24H33N5O5 — CID 171654029

IUPAC2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]acetic acid
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(COCCOCC(=O)O)cc3OC)c12
InChIInChI=1S/C24H33N5O5/c1-3-4-5-9-26-23-22-19(27-24(25)28-23)8-10-29(22)14-18-7-6-17(13-20(18)32-2)15-33-11-12-34-16-21(30)31/h6-8,10,13H,3-5,9,11-12,14-16H2,1-2H3,(H,30,31)(H3,25,26,27,28)
InChIKeyOVIIYZDLOCLEGV-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.29
Rot. Bonds15

About 2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]acetic acid

2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]acetic acid (PubChem CID 171654029) has the molecular formula C24H33N5O5 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]acetic acid
PubChem CID171654029
Molecular FormulaC24H33N5O5
Molecular Weight471.56 g/mol
Exact Mass471.25
IUPAC Name2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]acetic acid
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(COCCOCC(=O)O)cc3OC)c12
InChIInChI=1S/C24H33N5O5/c1-3-4-5-9-26-23-22-19(27-24(25)28-23)8-10-29(22)14-18-7-6-17(13-20(18)32-2)15-33-11-12-34-16-21(30)31/h6-8,10,13H,3-5,9,11-12,14-16H2,1-2H3,(H,30,31)(H3,25,26,27,28)
InChIKeyOVIIYZDLOCLEGV-UHFFFAOYSA-N
XLogP3.29
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetamide
CID 171654071
5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 159669949
1-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethyl]pyrrolidine-2,5-dione;pentane
CID 145302023
5-[(2-methoxy-5-methylphenyl)methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 123513951
3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethylamino]-4-oxobutanoic acid
CID 129073083
5-[[2-methoxy-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 155400424
5-[[2-methoxy-4-[[3-methyl-3-[1-(methylamino)cyclopropyl]azetidin-1-yl]methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 155400468
1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid
CID 118484693
3-(2-amino-2-carboxyethyl)sulfanyl-4-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
CID 155015154
5-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 144954877
5-[[2-methoxy-4-[(7-propan-2-yl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 155453231
4-[[(Z)-2-amino-3-[amino-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]amino]prop-2-enyl]amino]-4-oxobutanoic acid
CID 129099253

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]acetic acid (CID 171654029) is 2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]acetic acid is CCCCCNc1nc(N)nc2ccn(Cc3ccc(COCCOCC(=O)O)cc3OC)c12.
What is the InChIKey of 2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]acetic acid?
The InChIKey is OVIIYZDLOCLEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O5/c1-3-4-5-9-26-23-22-19(27-24(25)28-23)8-10-29(22)14-18-7-6-17(13-20(18)32-2)15-33-11-12-34-16-21(30)31/h6-8,10,13H,3-5,9,11-12,14-16H2,1-2H3,(H,30,31)(H3,25,26,27,28).
What are the key properties of 2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]acetic acid?
2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]acetic acid has a molecular weight of 471.56 g/mol, XLogP of 3.29, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]acetic acid is sourced from PubChem (CID 171654029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).