4-pyrrolidin-1-ylbutyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate

C27H41N5O2 — CID 42613542

IUPAC4-pyrrolidin-1-ylbutyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCCN2CCCC2)cc1
InChIInChI=1S/C27H41N5O2/c1-3-4-5-14-29-26-24(21(2)30-27(28)31-26)19-22-10-12-23(13-11-22)20-25(33)34-18-9-8-17-32-15-6-7-16-32/h10-13H,3-9,14-20H2,1-2H3,(H3,28,29,30,31)
InChIKeyWDFVFLWNFMKNDS-UHFFFAOYSA-N
MW467.66 g/mol
LogP4.52
Rot. Bonds14

About 4-pyrrolidin-1-ylbutyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate

4-pyrrolidin-1-ylbutyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate (PubChem CID 42613542) has the molecular formula C27H41N5O2 and a molecular weight of 467.66 g/mol. Its IUPAC name is 4-pyrrolidin-1-ylbutyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Name4-pyrrolidin-1-ylbutyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
PubChem CID42613542
Molecular FormulaC27H41N5O2
Molecular Weight467.66 g/mol
Exact Mass467.33
IUPAC Name4-pyrrolidin-1-ylbutyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCCN2CCCC2)cc1
InChIInChI=1S/C27H41N5O2/c1-3-4-5-14-29-26-24(21(2)30-27(28)31-26)19-22-10-12-23(13-11-22)20-25(33)34-18-9-8-17-32-15-6-7-16-32/h10-13H,3-9,14-20H2,1-2H3,(H3,28,29,30,31)
InChIKeyWDFVFLWNFMKNDS-UHFFFAOYSA-N
XLogP4.52
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.66
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-pyrrolidin-1-ylbutyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-ylbutyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
The IUPAC name of 4-pyrrolidin-1-ylbutyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate (CID 42613542) is 4-pyrrolidin-1-ylbutyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate.
What is the SMILES notation for 4-pyrrolidin-1-ylbutyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
The canonical SMILES for 4-pyrrolidin-1-ylbutyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate is CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCCN2CCCC2)cc1.
What is the InChIKey of 4-pyrrolidin-1-ylbutyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
The InChIKey is WDFVFLWNFMKNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O2/c1-3-4-5-14-29-26-24(21(2)30-27(28)31-26)19-22-10-12-23(13-11-22)20-25(33)34-18-9-8-17-32-15-6-7-16-32/h10-13H,3-9,14-20H2,1-2H3,(H3,28,29,30,31).
What are the key properties of 4-pyrrolidin-1-ylbutyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
4-pyrrolidin-1-ylbutyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate has a molecular weight of 467.66 g/mol, XLogP of 4.52, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-ylbutyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate is sourced from PubChem (CID 42613542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).