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

C20H25N5O3 — CID 142797319

IUPAC[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl 4-methoxybenzoate
SMILESCCCCCNc1nc(N)nc2ccn(COC(=O)c3ccc(OC)cc3)c12
InChIInChI=1S/C20H25N5O3/c1-3-4-5-11-22-18-17-16(23-20(21)24-18)10-12-25(17)13-28-19(26)14-6-8-15(27-2)9-7-14/h6-10,12H,3-5,11,13H2,1-2H3,(H3,21,22,23,24)
InChIKeyAMVXBHYQKDXSEY-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.44
Rot. Bonds9

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

[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl 4-methoxybenzoate (PubChem CID 142797319) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is [2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl 4-methoxybenzoate.

Molecular Properties

Compound Name[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl 4-methoxybenzoate
PubChem CID142797319
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl 4-methoxybenzoate
SMILESCCCCCNc1nc(N)nc2ccn(COC(=O)c3ccc(OC)cc3)c12
InChIInChI=1S/C20H25N5O3/c1-3-4-5-11-22-18-17-16(23-20(21)24-18)10-12-25(17)13-28-19(26)14-6-8-15(27-2)9-7-14/h6-10,12H,3-5,11,13H2,1-2H3,(H3,21,22,23,24)
InChIKeyAMVXBHYQKDXSEY-UHFFFAOYSA-N
XLogP3.44
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.44
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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Related Compounds

5-[(2-methoxy-5-methylphenyl)methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 123513951
[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methanol
CID 126627800
5-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 144954877
1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid
CID 118484693
5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 159669949
5-[[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 129099320
icosyl 4-methoxybenzoate
CID 71438594
4-methoxy-N-pentylbenzamide
CID 3113360
4-methoxy-N-nonylbenzamide
CID 3557385
N-hexyl-4-methoxy(11C)benzamide
CID 177422178
5-[[2-methyl-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 126627786
methyl 4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoate
CID 57042464

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl 4-methoxybenzoate?
The IUPAC name of [2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl 4-methoxybenzoate (CID 142797319) is [2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl 4-methoxybenzoate.
What is the SMILES notation for [2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl 4-methoxybenzoate?
The canonical SMILES for [2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl 4-methoxybenzoate is CCCCCNc1nc(N)nc2ccn(COC(=O)c3ccc(OC)cc3)c12.
What is the InChIKey of [2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl 4-methoxybenzoate?
The InChIKey is AMVXBHYQKDXSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-3-4-5-11-22-18-17-16(23-20(21)24-18)10-12-25(17)13-28-19(26)14-6-8-15(27-2)9-7-14/h6-10,12H,3-5,11,13H2,1-2H3,(H3,21,22,23,24).
What are the key properties of [2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl 4-methoxybenzoate?
[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl 4-methoxybenzoate has a molecular weight of 383.45 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl 4-methoxybenzoate is sourced from PubChem (CID 142797319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).