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

C25H37N5O2 — CID 42613472

IUPAC(1-methylpiperidin-4-yl) 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC2CCN(C)CC2)cc1
InChIInChI=1S/C25H37N5O2/c1-4-5-6-13-27-24-22(18(2)28-25(26)29-24)16-19-7-9-20(10-8-19)17-23(31)32-21-11-14-30(3)15-12-21/h7-10,21H,4-6,11-17H2,1-3H3,(H3,26,27,28,29)
InChIKeyVYYKPSIXVXRLJH-UHFFFAOYSA-N
MW439.60 g/mol
LogP3.74
Rot. Bonds10

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

(1-methylpiperidin-4-yl) 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate (PubChem CID 42613472) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
PubChem CID42613472
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC Name(1-methylpiperidin-4-yl) 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC2CCN(C)CC2)cc1
InChIInChI=1S/C25H37N5O2/c1-4-5-6-13-27-24-22(18(2)28-25(26)29-24)16-19-7-9-20(10-8-19)17-23(31)32-21-11-14-30(3)15-12-21/h7-10,21H,4-6,11-17H2,1-3H3,(H3,26,27,28,29)
InChIKeyVYYKPSIXVXRLJH-UHFFFAOYSA-N
XLogP3.74
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1-methylpiperidin-4-yl) 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 (1-methylpiperidin-4-yl) 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
The IUPAC name of (1-methylpiperidin-4-yl) 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate (CID 42613472) is (1-methylpiperidin-4-yl) 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate.
What is the SMILES notation for (1-methylpiperidin-4-yl) 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
The canonical SMILES for (1-methylpiperidin-4-yl) 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate is CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC2CCN(C)CC2)cc1.
What is the InChIKey of (1-methylpiperidin-4-yl) 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
The InChIKey is VYYKPSIXVXRLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-4-5-6-13-27-24-22(18(2)28-25(26)29-24)16-19-7-9-20(10-8-19)17-23(31)32-21-11-14-30(3)15-12-21/h7-10,21H,4-6,11-17H2,1-3H3,(H3,26,27,28,29).
What are the key properties of (1-methylpiperidin-4-yl) 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
(1-methylpiperidin-4-yl) 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate has a molecular weight of 439.60 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate is sourced from PubChem (CID 42613472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).