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

C29H46N6O4 — CID 42612991

IUPACmethyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[2-methoxyethyl(methyl)amino]acetyl]amino]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN(C)CCOC
InChIInChI=1S/C29H46N6O4/c1-6-7-8-15-31-28-25(22(2)32-29(30)33-28)10-9-16-35(26(36)21-34(3)17-18-38-4)20-24-13-11-23(12-14-24)19-27(37)39-5/h11-14H,6-10,15-21H2,1-5H3,(H3,30,31,32,33)
InChIKeyJVLDENHNDNBENH-UHFFFAOYSA-N
MW542.73 g/mol
LogP3.22
Rot. Bonds18

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

methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[2-methoxyethyl(methyl)amino]acetyl]amino]methyl]phenyl]acetate (PubChem CID 42612991) has the molecular formula C29H46N6O4 and a molecular weight of 542.73 g/mol. Its IUPAC name is methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[2-methoxyethyl(methyl)amino]acetyl]amino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[2-methoxyethyl(methyl)amino]acetyl]amino]methyl]phenyl]acetate
PubChem CID42612991
Molecular FormulaC29H46N6O4
Molecular Weight542.73 g/mol
Exact Mass542.36
IUPAC Namemethyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[2-methoxyethyl(methyl)amino]acetyl]amino]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN(C)CCOC
InChIInChI=1S/C29H46N6O4/c1-6-7-8-15-31-28-25(22(2)32-29(30)33-28)10-9-16-35(26(36)21-34(3)17-18-38-4)20-24-13-11-23(12-14-24)19-27(37)39-5/h11-14H,6-10,15-21H2,1-5H3,(H3,30,31,32,33)
InChIKeyJVLDENHNDNBENH-UHFFFAOYSA-N
XLogP3.22
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.73
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[2-methoxyethyl(methyl)amino]acetyl]amino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[2-methoxyethyl(methyl)amino]acetyl]amino]methyl]phenyl]acetate (CID 42612991) is methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[2-methoxyethyl(methyl)amino]acetyl]amino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[2-methoxyethyl(methyl)amino]acetyl]amino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[2-methoxyethyl(methyl)amino]acetyl]amino]methyl]phenyl]acetate is CCCCCNc1nc(N)nc(C)c1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN(C)CCOC.
What is the InChIKey of methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[2-methoxyethyl(methyl)amino]acetyl]amino]methyl]phenyl]acetate?
The InChIKey is JVLDENHNDNBENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N6O4/c1-6-7-8-15-31-28-25(22(2)32-29(30)33-28)10-9-16-35(26(36)21-34(3)17-18-38-4)20-24-13-11-23(12-14-24)19-27(37)39-5/h11-14H,6-10,15-21H2,1-5H3,(H3,30,31,32,33).
What are the key properties of methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[2-methoxyethyl(methyl)amino]acetyl]amino]methyl]phenyl]acetate?
methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[2-methoxyethyl(methyl)amino]acetyl]amino]methyl]phenyl]acetate has a molecular weight of 542.73 g/mol, XLogP of 3.22, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[2-methoxyethyl(methyl)amino]acetyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 42612991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).