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

C30H47N7O3 — CID 42614034

IUPACmethyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CN1CCN(C)CC1
InChIInChI=1S/C30H47N7O3/c1-5-6-7-13-32-29-26(23(2)33-30(31)34-29)12-9-14-37(27(38)22-36-17-15-35(3)16-18-36)21-25-11-8-10-24(19-25)20-28(39)40-4/h8,10-11,19H,5-7,9,12-18,20-22H2,1-4H3,(H3,31,32,33,34)
InChIKeyVAPAUPMTRQPUOA-UHFFFAOYSA-N
MW553.75 g/mol
LogP2.89
Rot. Bonds15

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

methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenyl]acetate (PubChem CID 42614034) has the molecular formula C30H47N7O3 and a molecular weight of 553.75 g/mol. Its IUPAC name is methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-methylpiperazin-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-methylpiperazin-1-yl)acetyl]amino]methyl]phenyl]acetate
PubChem CID42614034
Molecular FormulaC30H47N7O3
Molecular Weight553.75 g/mol
Exact Mass553.37
IUPAC Namemethyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CN1CCN(C)CC1
InChIInChI=1S/C30H47N7O3/c1-5-6-7-13-32-29-26(23(2)33-30(31)34-29)12-9-14-37(27(38)22-36-17-15-35(3)16-18-36)21-25-11-8-10-24(19-25)20-28(39)40-4/h8,10-11,19H,5-7,9,12-18,20-22H2,1-4H3,(H3,31,32,33,34)
InChIKeyVAPAUPMTRQPUOA-UHFFFAOYSA-N
XLogP2.89
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.75
LogP ≤ 52.89
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-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-methylpiperazin-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-methylpiperazin-1-yl)acetyl]amino]methyl]phenyl]acetate (CID 42614034) is methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)acetyl]amino]methyl]phenyl]acetate is CCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CN1CCN(C)CC1.
What is the InChIKey of methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenyl]acetate?
The InChIKey is VAPAUPMTRQPUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N7O3/c1-5-6-7-13-32-29-26(23(2)33-30(31)34-29)12-9-14-37(27(38)22-36-17-15-35(3)16-18-36)21-25-11-8-10-24(19-25)20-28(39)40-4/h8,10-11,19H,5-7,9,12-18,20-22H2,1-4H3,(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-methylpiperazin-1-yl)acetyl]amino]methyl]phenyl]acetate?
methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenyl]acetate has a molecular weight of 553.75 g/mol, XLogP of 2.89, 15 rotatable bonds, 2 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-methylpiperazin-1-yl)acetyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 42614034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).