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

C30H46N6O4 — CID 42614035

IUPACmethyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CN1CCC(O)CC1
InChIInChI=1S/C30H46N6O4/c1-4-5-6-14-32-29-26(22(2)33-30(31)34-29)11-8-15-36(27(38)21-35-16-12-25(37)13-17-35)20-24-10-7-9-23(18-24)19-28(39)40-3/h7,9-10,18,25,37H,4-6,8,11-17,19-21H2,1-3H3,(H3,31,32,33,34)
InChIKeyFYRLAQZCQZFTDU-UHFFFAOYSA-N
MW554.74 g/mol
LogP3.10
Rot. Bonds15

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

methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate (PubChem CID 42614035) has the molecular formula C30H46N6O4 and a molecular weight of 554.74 g/mol. Its IUPAC name is methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate
PubChem CID42614035
Molecular FormulaC30H46N6O4
Molecular Weight554.74 g/mol
Exact Mass554.36
IUPAC Namemethyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CN1CCC(O)CC1
InChIInChI=1S/C30H46N6O4/c1-4-5-6-14-32-29-26(22(2)33-30(31)34-29)11-8-15-36(27(38)21-35-16-12-25(37)13-17-35)20-24-10-7-9-23(18-24)19-28(39)40-3/h7,9-10,18,25,37H,4-6,8,11-17,19-21H2,1-3H3,(H3,31,32,33,34)
InChIKeyFYRLAQZCQZFTDU-UHFFFAOYSA-N
XLogP3.10
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.74
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]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 methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate?
The IUPAC name of 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) is methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate is CCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CN1CCC(O)CC1.
What is the InChIKey of methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate?
The InChIKey is FYRLAQZCQZFTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N6O4/c1-4-5-6-14-32-29-26(22(2)33-30(31)34-29)11-8-15-36(27(38)21-35-16-12-25(37)13-17-35)20-24-10-7-9-23(18-24)19-28(39)40-3/h7,9-10,18,25,37H,4-6,8,11-17,19-21H2,1-3H3,(H3,31,32,33,34).
What are the key properties of methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate?
methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate has a molecular weight of 554.74 g/mol, XLogP of 3.10, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 42614035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).