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

C21H27N5O3 — CID 118484087

IUPACmethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(C(=O)OC)cc3OC)c12
InChIInChI=1S/C21H27N5O3/c1-4-5-6-10-23-19-18-16(24-21(22)25-19)9-11-26(18)13-15-8-7-14(20(27)29-3)12-17(15)28-2/h7-9,11-12H,4-6,10,13H2,1-3H3,(H3,22,23,24,25)
InChIKeyLCFJZDWYNMBSNK-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.46
Rot. Bonds9

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

methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate (PubChem CID 118484087) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate
PubChem CID118484087
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Namemethyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(C(=O)OC)cc3OC)c12
InChIInChI=1S/C21H27N5O3/c1-4-5-6-10-23-19-18-16(24-21(22)25-19)9-11-26(18)13-15-8-7-14(20(27)29-3)12-17(15)28-2/h7-9,11-12H,4-6,10,13H2,1-3H3,(H3,22,23,24,25)
InChIKeyLCFJZDWYNMBSNK-UHFFFAOYSA-N
XLogP3.46
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.46
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 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate (CID 118484087) is methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate is CCCCCNc1nc(N)nc2ccn(Cc3ccc(C(=O)OC)cc3OC)c12.
What is the InChIKey of methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate?
The InChIKey is LCFJZDWYNMBSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-4-5-6-10-23-19-18-16(24-21(22)25-19)9-11-26(18)13-15-8-7-14(20(27)29-3)12-17(15)28-2/h7-9,11-12H,4-6,10,13H2,1-3H3,(H3,22,23,24,25).
What are the key properties of methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate?
methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate has a molecular weight of 397.48 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate is sourced from PubChem (CID 118484087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).