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

C20H25N5O3 — CID 118484042

IUPAC4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(C(=O)O)cc3OC)c12
InChIInChI=1S/C20H25N5O3/c1-3-4-5-9-22-18-17-15(23-20(21)24-18)8-10-25(17)12-14-7-6-13(19(26)27)11-16(14)28-2/h6-8,10-11H,3-5,9,12H2,1-2H3,(H,26,27)(H3,21,22,23,24)
InChIKeyCMJNILJWVRKALO-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.37
Rot. Bonds9

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

4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid (PubChem CID 118484042) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid
PubChem CID118484042
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(C(=O)O)cc3OC)c12
InChIInChI=1S/C20H25N5O3/c1-3-4-5-9-22-18-17-15(23-20(21)24-18)8-10-25(17)12-14-7-6-13(19(26)27)11-16(14)28-2/h6-8,10-11H,3-5,9,12H2,1-2H3,(H,26,27)(H3,21,22,23,24)
InChIKeyCMJNILJWVRKALO-UHFFFAOYSA-N
XLogP3.37
TPSA115.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid (CID 118484042) is 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid is CCCCCNc1nc(N)nc2ccn(Cc3ccc(C(=O)O)cc3OC)c12.
What is the InChIKey of 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid?
The InChIKey is CMJNILJWVRKALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-3-4-5-9-22-18-17-15(23-20(21)24-18)8-10-25(17)12-14-7-6-13(19(26)27)11-16(14)28-2/h6-8,10-11H,3-5,9,12H2,1-2H3,(H,26,27)(H3,21,22,23,24).
What are the key properties of 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid?
4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid has a molecular weight of 383.45 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 118484042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).