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

C26H39N5O2 — CID 42613473

IUPAC(1-methylpiperidin-4-yl)methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCC2CCN(C)CC2)cc1
InChIInChI=1S/C26H39N5O2/c1-4-5-6-13-28-25-23(19(2)29-26(27)30-25)16-20-7-9-21(10-8-20)17-24(32)33-18-22-11-14-31(3)15-12-22/h7-10,22H,4-6,11-18H2,1-3H3,(H3,27,28,29,30)
InChIKeyVYLRUZOQUXMGDS-UHFFFAOYSA-N
MW453.63 g/mol
LogP3.99
Rot. Bonds11

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

(1-methylpiperidin-4-yl)methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate (PubChem CID 42613473) has the molecular formula C26H39N5O2 and a molecular weight of 453.63 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl)methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl)methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
PubChem CID42613473
Molecular FormulaC26H39N5O2
Molecular Weight453.63 g/mol
Exact Mass453.31
IUPAC Name(1-methylpiperidin-4-yl)methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCC2CCN(C)CC2)cc1
InChIInChI=1S/C26H39N5O2/c1-4-5-6-13-28-25-23(19(2)29-26(27)30-25)16-20-7-9-21(10-8-20)17-24(32)33-18-22-11-14-31(3)15-12-22/h7-10,22H,4-6,11-18H2,1-3H3,(H3,27,28,29,30)
InChIKeyVYLRUZOQUXMGDS-UHFFFAOYSA-N
XLogP3.99
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 49779995
CID 49779995
CID 44526637
CID 44526637
CID 118724382
CID 118724382
CID 118724777
CID 118724777
CID 42612991
CID 42612991
CID 42612992
CID 42612992
CID 42612994
CID 42612994
CID 42613071
CID 42613071
CID 42613072
CID 42613072
CID 42613074
CID 42613074
CID 42613075
CID 42613075
CID 42613076
CID 42613076

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl)methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
The IUPAC name of (1-methylpiperidin-4-yl)methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate (CID 42613473) is (1-methylpiperidin-4-yl)methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate.
What is the SMILES notation for (1-methylpiperidin-4-yl)methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
The canonical SMILES for (1-methylpiperidin-4-yl)methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate is CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCC2CCN(C)CC2)cc1.
What is the InChIKey of (1-methylpiperidin-4-yl)methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
The InChIKey is VYLRUZOQUXMGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O2/c1-4-5-6-13-28-25-23(19(2)29-26(27)30-25)16-20-7-9-21(10-8-20)17-24(32)33-18-22-11-14-31(3)15-12-22/h7-10,22H,4-6,11-18H2,1-3H3,(H3,27,28,29,30).
What are the key properties of (1-methylpiperidin-4-yl)methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
(1-methylpiperidin-4-yl)methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate has a molecular weight of 453.63 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl)methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate is sourced from PubChem (CID 42613473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).