ethyl 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate

C24H33N5O3 — CID 118484091

IUPACethyl 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate
SMILESCCCCCNc1nc(N)nc2ccn(Cc3cc(CCC(=O)OCC)ccc3OC)c12
InChIInChI=1S/C24H33N5O3/c1-4-6-7-13-26-23-22-19(27-24(25)28-23)12-14-29(22)16-18-15-17(8-10-20(18)31-3)9-11-21(30)32-5-2/h8,10,12,14-15H,4-7,9,11,13,16H2,1-3H3,(H3,25,26,27,28)
InChIKeyCGJMKTBLNLYJHB-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.17
Rot. Bonds12

About ethyl 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate

ethyl 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate (PubChem CID 118484091) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is ethyl 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate
PubChem CID118484091
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Nameethyl 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate
SMILESCCCCCNc1nc(N)nc2ccn(Cc3cc(CCC(=O)OCC)ccc3OC)c12
InChIInChI=1S/C24H33N5O3/c1-4-6-7-13-26-23-22-19(27-24(25)28-23)12-14-29(22)16-18-15-17(8-10-20(18)31-3)9-11-21(30)32-5-2/h8,10,12,14-15H,4-7,9,11,13,16H2,1-3H3,(H3,25,26,27,28)
InChIKeyCGJMKTBLNLYJHB-UHFFFAOYSA-N
XLogP4.17
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate?
The IUPAC name of ethyl 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate (CID 118484091) is ethyl 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate?
The canonical SMILES for ethyl 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate is CCCCCNc1nc(N)nc2ccn(Cc3cc(CCC(=O)OCC)ccc3OC)c12.
What is the InChIKey of ethyl 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate?
The InChIKey is CGJMKTBLNLYJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-4-6-7-13-26-23-22-19(27-24(25)28-23)12-14-29(22)16-18-15-17(8-10-20(18)31-3)9-11-21(30)32-5-2/h8,10,12,14-15H,4-7,9,11,13,16H2,1-3H3,(H3,25,26,27,28).
What are the key properties of ethyl 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate?
ethyl 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate has a molecular weight of 439.56 g/mol, XLogP of 4.17, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate is sourced from PubChem (CID 118484091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).