3-morpholin-4-ylpropyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate

C26H39N5O3 — CID 42613471

IUPAC3-morpholin-4-ylpropyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCN2CCOCC2)cc1
InChIInChI=1S/C26H39N5O3/c1-3-4-5-11-28-25-23(20(2)29-26(27)30-25)18-21-7-9-22(10-8-21)19-24(32)34-15-6-12-31-13-16-33-17-14-31/h7-10H,3-6,11-19H2,1-2H3,(H3,27,28,29,30)
InChIKeyLDWIIWMNVKHWOR-UHFFFAOYSA-N
MW469.63 g/mol
LogP3.37
Rot. Bonds13

About 3-morpholin-4-ylpropyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate

3-morpholin-4-ylpropyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate (PubChem CID 42613471) has the molecular formula C26H39N5O3 and a molecular weight of 469.63 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Name3-morpholin-4-ylpropyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
PubChem CID42613471
Molecular FormulaC26H39N5O3
Molecular Weight469.63 g/mol
Exact Mass469.31
IUPAC Name3-morpholin-4-ylpropyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCN2CCOCC2)cc1
InChIInChI=1S/C26H39N5O3/c1-3-4-5-11-28-25-23(20(2)29-26(27)30-25)18-21-7-9-22(10-8-21)19-24(32)34-15-6-12-31-13-16-33-17-14-31/h7-10H,3-6,11-19H2,1-2H3,(H3,27,28,29,30)
InChIKeyLDWIIWMNVKHWOR-UHFFFAOYSA-N
XLogP3.37
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 3-morpholin-4-ylpropyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
The IUPAC name of 3-morpholin-4-ylpropyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate (CID 42613471) is 3-morpholin-4-ylpropyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate.
What is the SMILES notation for 3-morpholin-4-ylpropyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
The canonical SMILES for 3-morpholin-4-ylpropyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate is CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCN2CCOCC2)cc1.
What is the InChIKey of 3-morpholin-4-ylpropyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
The InChIKey is LDWIIWMNVKHWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O3/c1-3-4-5-11-28-25-23(20(2)29-26(27)30-25)18-21-7-9-22(10-8-21)19-24(32)34-15-6-12-31-13-16-33-17-14-31/h7-10H,3-6,11-19H2,1-2H3,(H3,27,28,29,30).
What are the key properties of 3-morpholin-4-ylpropyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
3-morpholin-4-ylpropyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate has a molecular weight of 469.63 g/mol, XLogP of 3.37, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylpropyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate is sourced from PubChem (CID 42613471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).