N-butyl-2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine

C23H31N5 — CID 126585768

IUPACN-butyl-2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCCCCNc1nc(C)nc2ccn(Cc3cccc(CN4CCCC4)c3)c12
InChIInChI=1S/C23H31N5/c1-3-4-11-24-23-22-21(25-18(2)26-23)10-14-28(22)17-20-9-7-8-19(15-20)16-27-12-5-6-13-27/h7-10,14-15H,3-6,11-13,16-17H2,1-2H3,(H,24,25,26)
InChIKeyQHJJHYSWMYDJMV-UHFFFAOYSA-N
MW377.54 g/mol
LogP4.60
Rot. Bonds8

About N-butyl-2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine

N-butyl-2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 126585768) has the molecular formula C23H31N5 and a molecular weight of 377.54 g/mol. Its IUPAC name is N-butyl-2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-butyl-2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID126585768
Molecular FormulaC23H31N5
Molecular Weight377.54 g/mol
Exact Mass377.26
IUPAC NameN-butyl-2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCCCCNc1nc(C)nc2ccn(Cc3cccc(CN4CCCC4)c3)c12
InChIInChI=1S/C23H31N5/c1-3-4-11-24-23-22-21(25-18(2)26-23)10-14-28(22)17-20-9-7-8-19(15-20)16-27-12-5-6-13-27/h7-10,14-15H,3-6,11-13,16-17H2,1-2H3,(H,24,25,26)
InChIKeyQHJJHYSWMYDJMV-UHFFFAOYSA-N
XLogP4.60
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-butyl-2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-butyl-2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine (CID 126585768) is N-butyl-2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-butyl-2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-butyl-2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine is CCCCNc1nc(C)nc2ccn(Cc3cccc(CN4CCCC4)c3)c12.
What is the InChIKey of N-butyl-2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is QHJJHYSWMYDJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5/c1-3-4-11-24-23-22-21(25-18(2)26-23)10-14-28(22)17-20-9-7-8-19(15-20)16-27-12-5-6-13-27/h7-10,14-15H,3-6,11-13,16-17H2,1-2H3,(H,24,25,26).
What are the key properties of N-butyl-2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine?
N-butyl-2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 377.54 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 126585768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).