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;ethane

C26H39N5O5 — CID 144622835

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;ethane
SMILESCC.Cc1cnc(N)nc1-c1cc2c(n1CCOC1CCCCO1)CCN(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C24H33N5O5.C2H6/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;1-2/h13-14,19H,5-12H2,1-4H3,(H2,25,26,27);1-2H3
InChIKeyPDKZEPXNHZWNIM-UHFFFAOYSA-N
MW501.63 g/mol
LogP4.34
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;ethane

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;ethane (PubChem CID 144622835) has the molecular formula C26H39N5O5 and a molecular weight of 501.63 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;ethane.

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;ethane
PubChem CID144622835
Molecular FormulaC26H39N5O5
Molecular Weight501.63 g/mol
Exact Mass501.30
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;ethane
SMILESCC.Cc1cnc(N)nc1-c1cc2c(n1CCOC1CCCCO1)CCN(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C24H33N5O5.C2H6/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;1-2/h13-14,19H,5-12H2,1-4H3,(H2,25,26,27);1-2H3
InChIKeyPDKZEPXNHZWNIM-UHFFFAOYSA-N
XLogP4.34
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-(2-Methoxyethyl)-2-[2-(Oxan-4-Ylamino)pyrimidin-4-Yl]-6,7-Dihydro-1~{h}-Pyrrolo[3,2-C]pyridin-4-One
CID 126480561
5-Benzyl-1-methyl-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridin-4-one
CID 137658266
5-methyl-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
CID 137638642
2-[2-(Oxan-4-ylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 137646412
5-(2-Methoxyethyl)-1-methyl-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridin-4-one
CID 137647463
1-methyl-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
CID 137652179
2-(2-Amino-pyrimidin-4-yl)-1-(2-fluoro-ethyl)-4-oxo-1,4,6,7-tetrahydro-pyrrolo[3,2-c]pyridine-5-carboxylic acid tert-butyl ester
CID 24776919
2-(2-Amino-pyrimidin-4-yl)-4-oxo-1-(2,2,2-trifluoro-ethyl)-1,4,6,7-tetrahydro-pyrrolo[3,2-c]pyridine-5-carboxylic acid tert-butyl ester
CID 24777039
1-(2-Fluoro-ethyl)-4-oxo-2-[2-(3-phenyl-ureido)-pyrimidin-4-yl]-1,4,6,7-tetrahydro-pyrrolo[3,2-c]pyridine-5-carboxylic acid tert-butyl ester
CID 67285325
Tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-(2-fluoroethyl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
CID 67286140
Tert-butyl 2-(2-aminopyrimidin-4-yl)-7-ethyl-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
CID 69452819
2-(2,4-difluorophenyl)-N-[5-[7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
CID 70855891

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;ethane?
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;ethane (CID 144622835) 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;ethane.
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;ethane?
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;ethane is CC.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;ethane?
The InChIKey is PDKZEPXNHZWNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O5.C2H6/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;1-2/h13-14,19H,5-12H2,1-4H3,(H2,25,26,27);1-2H3.
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;ethane?
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;ethane has a molecular weight of 501.63 g/mol, XLogP of 4.34, 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;ethane is sourced from PubChem (CID 144622835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).