tert-butyl 2-[2-[acetyl-[2-(oxan-2-yloxy)ethyl]amino]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

C26H35N5O6 — CID 118451944

IUPACtert-butyl 2-[2-[acetyl-[2-(oxan-2-yloxy)ethyl]amino]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCC(=O)N(CCOC1CCCCO1)c1nccc(-c2cc3c(n2C)CCN(C(=O)OC(C)(C)C)C3=O)n1
InChIInChI=1S/C26H35N5O6/c1-17(32)30(13-15-36-22-8-6-7-14-35-22)24-27-11-9-19(28-24)21-16-18-20(29(21)5)10-12-31(23(18)33)25(34)37-26(2,3)4/h9,11,16,22H,6-8,10,12-15H2,1-5H3
InChIKeyJKBSIOGTTQCYAO-UHFFFAOYSA-N
MW513.60 g/mol
LogP3.31
Rot. Bonds6

About tert-butyl 2-[2-[acetyl-[2-(oxan-2-yloxy)ethyl]amino]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

tert-butyl 2-[2-[acetyl-[2-(oxan-2-yloxy)ethyl]amino]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 118451944) has the molecular formula C26H35N5O6 and a molecular weight of 513.60 g/mol. Its IUPAC name is tert-butyl 2-[2-[acetyl-[2-(oxan-2-yloxy)ethyl]amino]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[acetyl-[2-(oxan-2-yloxy)ethyl]amino]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
PubChem CID118451944
Molecular FormulaC26H35N5O6
Molecular Weight513.60 g/mol
Exact Mass513.26
IUPAC Nametert-butyl 2-[2-[acetyl-[2-(oxan-2-yloxy)ethyl]amino]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCC(=O)N(CCOC1CCCCO1)c1nccc(-c2cc3c(n2C)CCN(C(=O)OC(C)(C)C)C3=O)n1
InChIInChI=1S/C26H35N5O6/c1-17(32)30(13-15-36-22-8-6-7-14-35-22)24-27-11-9-19(28-24)21-16-18-20(29(21)5)10-12-31(23(18)33)25(34)37-26(2,3)4/h9,11,16,22H,6-8,10,12-15H2,1-5H3
InChIKeyJKBSIOGTTQCYAO-UHFFFAOYSA-N
XLogP3.31
TPSA116.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[2-[acetyl-[2-(oxan-2-yloxy)ethyl]amino]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[acetyl-[2-(oxan-2-yloxy)ethyl]amino]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[2-[acetyl-[2-(oxan-2-yloxy)ethyl]amino]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 118451944) is tert-butyl 2-[2-[acetyl-[2-(oxan-2-yloxy)ethyl]amino]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[acetyl-[2-(oxan-2-yloxy)ethyl]amino]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[acetyl-[2-(oxan-2-yloxy)ethyl]amino]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is CC(=O)N(CCOC1CCCCO1)c1nccc(-c2cc3c(n2C)CCN(C(=O)OC(C)(C)C)C3=O)n1.
What is the InChIKey of tert-butyl 2-[2-[acetyl-[2-(oxan-2-yloxy)ethyl]amino]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The InChIKey is JKBSIOGTTQCYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O6/c1-17(32)30(13-15-36-22-8-6-7-14-35-22)24-27-11-9-19(28-24)21-16-18-20(29(21)5)10-12-31(23(18)33)25(34)37-26(2,3)4/h9,11,16,22H,6-8,10,12-15H2,1-5H3.
What are the key properties of tert-butyl 2-[2-[acetyl-[2-(oxan-2-yloxy)ethyl]amino]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-[2-[acetyl-[2-(oxan-2-yloxy)ethyl]amino]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 513.60 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[acetyl-[2-(oxan-2-yloxy)ethyl]amino]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 118451944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).