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

C26H40N6O2 — CID 42613239

IUPAC2-(4-methylpiperazin-1-yl)ethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCN2CCN(C)CC2)cc1
InChIInChI=1S/C26H40N6O2/c1-4-5-6-11-28-25-23(20(2)29-26(27)30-25)18-21-7-9-22(10-8-21)19-24(33)34-17-16-32-14-12-31(3)13-15-32/h7-10H,4-6,11-19H2,1-3H3,(H3,27,28,29,30)
InChIKeyDMNPBOQSEXIFDT-UHFFFAOYSA-N
MW468.65 g/mol
LogP2.89
Rot. Bonds12

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

2-(4-methylpiperazin-1-yl)ethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate (PubChem CID 42613239) has the molecular formula C26H40N6O2 and a molecular weight of 468.65 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)ethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
PubChem CID42613239
Molecular FormulaC26H40N6O2
Molecular Weight468.65 g/mol
Exact Mass468.32
IUPAC Name2-(4-methylpiperazin-1-yl)ethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCN2CCN(C)CC2)cc1
InChIInChI=1S/C26H40N6O2/c1-4-5-6-11-28-25-23(20(2)29-26(27)30-25)18-21-7-9-22(10-8-21)19-24(33)34-17-16-32-14-12-31(3)13-15-32/h7-10H,4-6,11-19H2,1-3H3,(H3,27,28,29,30)
InChIKeyDMNPBOQSEXIFDT-UHFFFAOYSA-N
XLogP2.89
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.65
LogP ≤ 52.89
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate (CID 42613239) is 2-(4-methylpiperazin-1-yl)ethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate is CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCN2CCN(C)CC2)cc1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
The InChIKey is DMNPBOQSEXIFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N6O2/c1-4-5-6-11-28-25-23(20(2)29-26(27)30-25)18-21-7-9-22(10-8-21)19-24(33)34-17-16-32-14-12-31(3)13-15-32/h7-10H,4-6,11-19H2,1-3H3,(H3,27,28,29,30).
What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
2-(4-methylpiperazin-1-yl)ethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate has a molecular weight of 468.65 g/mol, XLogP of 2.89, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)ethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate is sourced from PubChem (CID 42613239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).