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

C22H29N5O3 — CID 118484055

IUPACmethyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate
SMILESCCCCCNc1nc(N)nc2ccn(Cc3cc(CC(=O)OC)ccc3OC)c12
InChIInChI=1S/C22H29N5O3/c1-4-5-6-10-24-21-20-17(25-22(23)26-21)9-11-27(20)14-16-12-15(13-19(28)30-3)7-8-18(16)29-2/h7-9,11-12H,4-6,10,13-14H2,1-3H3,(H3,23,24,25,26)
InChIKeyXKTDCSNRVNSJCL-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.39
Rot. Bonds10

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

methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate (PubChem CID 118484055) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate
PubChem CID118484055
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Namemethyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate
SMILESCCCCCNc1nc(N)nc2ccn(Cc3cc(CC(=O)OC)ccc3OC)c12
InChIInChI=1S/C22H29N5O3/c1-4-5-6-10-24-21-20-17(25-22(23)26-21)9-11-27(20)14-16-12-15(13-19(28)30-3)7-8-18(16)29-2/h7-9,11-12H,4-6,10,13-14H2,1-3H3,(H3,23,24,25,26)
InChIKeyXKTDCSNRVNSJCL-UHFFFAOYSA-N
XLogP3.39
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.39
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 methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate?
The IUPAC name of methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate (CID 118484055) is methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate?
The canonical SMILES for methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate is CCCCCNc1nc(N)nc2ccn(Cc3cc(CC(=O)OC)ccc3OC)c12.
What is the InChIKey of methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate?
The InChIKey is XKTDCSNRVNSJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-4-5-6-10-24-21-20-17(25-22(23)26-21)9-11-27(20)14-16-12-15(13-19(28)30-3)7-8-18(16)29-2/h7-9,11-12H,4-6,10,13-14H2,1-3H3,(H3,23,24,25,26).
What are the key properties of methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate?
methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate has a molecular weight of 411.51 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate is sourced from PubChem (CID 118484055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).