3-(4-methylpiperazin-1-yl)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate

C27H42N6O2 — CID 42613469

IUPAC3-(4-methylpiperazin-1-yl)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCN2CCN(C)CC2)cc1
InChIInChI=1S/C27H42N6O2/c1-4-5-6-12-29-26-24(21(2)30-27(28)31-26)19-22-8-10-23(11-9-22)20-25(34)35-18-7-13-33-16-14-32(3)15-17-33/h8-11H,4-7,12-20H2,1-3H3,(H3,28,29,30,31)
InChIKeyGISXEBIPMHPZOX-UHFFFAOYSA-N
MW482.67 g/mol
LogP3.28
Rot. Bonds13

About 3-(4-methylpiperazin-1-yl)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate

3-(4-methylpiperazin-1-yl)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate (PubChem CID 42613469) has the molecular formula C27H42N6O2 and a molecular weight of 482.67 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
PubChem CID42613469
Molecular FormulaC27H42N6O2
Molecular Weight482.67 g/mol
Exact Mass482.34
IUPAC Name3-(4-methylpiperazin-1-yl)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCN2CCN(C)CC2)cc1
InChIInChI=1S/C27H42N6O2/c1-4-5-6-12-29-26-24(21(2)30-27(28)31-26)19-22-8-10-23(11-9-22)20-25(34)35-18-7-13-33-16-14-32(3)15-17-33/h8-11H,4-7,12-20H2,1-3H3,(H3,28,29,30,31)
InChIKeyGISXEBIPMHPZOX-UHFFFAOYSA-N
XLogP3.28
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(4-methylpiperazin-1-yl)propyl 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

Related Compounds

1-O-[4-[4-(dimethylamino)piperidin-1-yl]butyl] 4-O-[(1-methylpiperidin-4-yl)methyl] 3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]butanedioate
CID 91466893
2,5-dichlorobenzenesulfonic acid;4-(dimethylamino)butyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
CID 87453472
3-hydroxypropyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
CID 42613817
methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]-2-piperidin-4-ylacetate
CID 142784940
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 155703426
6-methyl-2-N-pentyl-5-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 66819401
methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate
CID 42614035
methyl 2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate
CID 74821185
methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate
CID 42614031
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-phenylpiperidin-1-yl)acetyl]amino]methyl]phenyl]acetic acid
CID 71179201
[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]methoxy-hydroxy-oxophosphanium
CID 175327895

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
The IUPAC name of 3-(4-methylpiperazin-1-yl)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate (CID 42613469) is 3-(4-methylpiperazin-1-yl)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate is CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCN2CCN(C)CC2)cc1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
The InChIKey is GISXEBIPMHPZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N6O2/c1-4-5-6-12-29-26-24(21(2)30-27(28)31-26)19-22-8-10-23(11-9-22)20-25(34)35-18-7-13-33-16-14-32(3)15-17-33/h8-11H,4-7,12-20H2,1-3H3,(H3,28,29,30,31).
What are the key properties of 3-(4-methylpiperazin-1-yl)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
3-(4-methylpiperazin-1-yl)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate has a molecular weight of 482.67 g/mol, XLogP of 3.28, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate is sourced from PubChem (CID 42613469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).