methyl 6-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]pyridine-3-carboxylate

C17H17N7O4 — CID 10643678

IUPACmethyl 6-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(Cc2cnc3nc(N)nc(N)c3n2)C(=O)OC)nc1
InChIInChI=1S/C17H17N7O4/c1-27-15(25)8-3-4-11(20-6-8)10(16(26)28-2)5-9-7-21-14-12(22-9)13(18)23-17(19)24-14/h3-4,6-7,10H,5H2,1-2H3,(H4,18,19,21,23,24)
InChIKeyNSCSLTXOPKVMRH-UHFFFAOYSA-N
MW383.37 g/mol
LogP0.27
Rot. Bonds5

About methyl 6-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]pyridine-3-carboxylate

methyl 6-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]pyridine-3-carboxylate (PubChem CID 10643678) has the molecular formula C17H17N7O4 and a molecular weight of 383.37 g/mol. Its IUPAC name is methyl 6-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]pyridine-3-carboxylate
PubChem CID10643678
Molecular FormulaC17H17N7O4
Molecular Weight383.37 g/mol
Exact Mass383.13
IUPAC Namemethyl 6-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(Cc2cnc3nc(N)nc(N)c3n2)C(=O)OC)nc1
InChIInChI=1S/C17H17N7O4/c1-27-15(25)8-3-4-11(20-6-8)10(16(26)28-2)5-9-7-21-14-12(22-9)13(18)23-17(19)24-14/h3-4,6-7,10H,5H2,1-2H3,(H4,18,19,21,23,24)
InChIKeyNSCSLTXOPKVMRH-UHFFFAOYSA-N
XLogP0.27
TPSA169.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.37
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]pyridine-3-carboxylate (CID 10643678) is methyl 6-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]pyridine-3-carboxylate is COC(=O)c1ccc(C(Cc2cnc3nc(N)nc(N)c3n2)C(=O)OC)nc1.
What is the InChIKey of methyl 6-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]pyridine-3-carboxylate?
The InChIKey is NSCSLTXOPKVMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O4/c1-27-15(25)8-3-4-11(20-6-8)10(16(26)28-2)5-9-7-21-14-12(22-9)13(18)23-17(19)24-14/h3-4,6-7,10H,5H2,1-2H3,(H4,18,19,21,23,24).
What are the key properties of methyl 6-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]pyridine-3-carboxylate?
methyl 6-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]pyridine-3-carboxylate has a molecular weight of 383.37 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 10643678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).