5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine

C24H35N7O — CID 118484088

IUPAC5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCNCC4)cc3OC)c12
InChIInChI=1S/C24H35N7O/c1-3-4-5-9-27-23-22-20(28-24(25)29-23)8-12-31(22)17-19-7-6-18(15-21(19)32-2)16-30-13-10-26-11-14-30/h6-8,12,15,26H,3-5,9-11,13-14,16-17H2,1-2H3,(H3,25,27,28,29)
InChIKeyLMXTZUAHGZBEKB-UHFFFAOYSA-N
MW437.59 g/mol
LogP3.08
Rot. Bonds10

About 5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine

5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 118484088) has the molecular formula C24H35N7O and a molecular weight of 437.59 g/mol. Its IUPAC name is 5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID118484088
Molecular FormulaC24H35N7O
Molecular Weight437.59 g/mol
Exact Mass437.29
IUPAC Name5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCNCC4)cc3OC)c12
InChIInChI=1S/C24H35N7O/c1-3-4-5-9-27-23-22-20(28-24(25)29-23)8-12-31(22)17-19-7-6-18(15-21(19)32-2)16-30-13-10-26-11-14-30/h6-8,12,15,26H,3-5,9-11,13-14,16-17H2,1-2H3,(H3,25,27,28,29)
InChIKeyLMXTZUAHGZBEKB-UHFFFAOYSA-N
XLogP3.08
TPSA93.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 53.08
H-Bond Donors ≤ 53
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 5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 118484088) is 5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCNCC4)cc3OC)c12.
What is the InChIKey of 5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is LMXTZUAHGZBEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7O/c1-3-4-5-9-27-23-22-20(28-24(25)29-23)8-12-31(22)17-19-7-6-18(15-21(19)32-2)16-30-13-10-26-11-14-30/h6-8,12,15,26H,3-5,9-11,13-14,16-17H2,1-2H3,(H3,25,27,28,29).
What are the key properties of 5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 437.59 g/mol, XLogP of 3.08, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 118484088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).