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

C24H33N5O5 — CID 139437153

IUPACtert-butyl 2-(2-amino-5-methylpyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCc1cnc(N)nc1-c1cc2c(n1CCOC1CCCCO1)CCN(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C24H33N5O5/c1-15-14-26-22(25)27-20(15)18-13-16-17(28(18)10-12-33-19-7-5-6-11-32-19)8-9-29(21(16)30)23(31)34-24(2,3)4/h13-14,19H,5-12H2,1-4H3,(H2,25,26,27)
InChIKeyGAINHVQCEKLKGT-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.31
Rot. Bonds5

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

tert-butyl 2-(2-amino-5-methylpyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 139437153) has the molecular formula C24H33N5O5 and a molecular weight of 471.56 g/mol. Its IUPAC name is tert-butyl 2-(2-amino-5-methylpyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-amino-5-methylpyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
PubChem CID139437153
Molecular FormulaC24H33N5O5
Molecular Weight471.56 g/mol
Exact Mass471.25
IUPAC Nametert-butyl 2-(2-amino-5-methylpyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCc1cnc(N)nc1-c1cc2c(n1CCOC1CCCCO1)CCN(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C24H33N5O5/c1-15-14-26-22(25)27-20(15)18-13-16-17(28(18)10-12-33-19-7-5-6-11-32-19)8-9-29(21(16)30)23(31)34-24(2,3)4/h13-14,19H,5-12H2,1-4H3,(H2,25,26,27)
InChIKeyGAINHVQCEKLKGT-UHFFFAOYSA-N
XLogP3.31
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-(2-amino-5-methylpyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-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-amino-5-methylpyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-(2-amino-5-methylpyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 139437153) is tert-butyl 2-(2-amino-5-methylpyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-amino-5-methylpyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(2-amino-5-methylpyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is Cc1cnc(N)nc1-c1cc2c(n1CCOC1CCCCO1)CCN(C(=O)OC(C)(C)C)C2=O.
What is the InChIKey of tert-butyl 2-(2-amino-5-methylpyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The InChIKey is GAINHVQCEKLKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O5/c1-15-14-26-22(25)27-20(15)18-13-16-17(28(18)10-12-33-19-7-5-6-11-32-19)8-9-29(21(16)30)23(31)34-24(2,3)4/h13-14,19H,5-12H2,1-4H3,(H2,25,26,27).
What are the key properties of tert-butyl 2-(2-amino-5-methylpyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-(2-amino-5-methylpyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 471.56 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-amino-5-methylpyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 139437153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).