2-amino-5-tert-butyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-amino-1,5-ditert-butylpyrimidin-2-one;3-tert-butyl-1-propan-2-ylpyrrolo[2,3-b]pyridin-4-amine;1,5-ditert-butylpyridine-2,4-dione

C52H83N11O4 — CID 158870661

IUPAC2-amino-5-tert-butyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-amino-1,5-ditert-butylpyrimidin-2-one;3-tert-butyl-1-propan-2-ylpyrrolo[2,3-b]pyridin-4-amine;1,5-ditert-butylpyridine-2,4-dione
SMILESCC(C)(C)C1=CN(C(C)(C)C)C(=O)CC1=O.CC(C)(C)c1cn(C(C)(C)C)c(=O)nc1N.CC(C)n1cc(C(C)(C)C)c2c(=O)[nH]c(N)nc21.CC(C)n1cc(C(C)(C)C)c2c(N)ccnc21
InChIInChI=1S/C14H21N3.C13H20N4O.C13H21NO2.C12H21N3O/c1-9(2)17-8-10(14(3,4)5)12-11(15)6-7-16-13(12)17;1-7(2)17-6-8(13(3,4)5)9-10(17)15-12(14)16-11(9)18;1-12(2,3)9-8-14(13(4,5)6)11(16)7-10(9)15;1-11(2,3)8-7-15(12(4,5)6)10(16)14-9(8)13/h6-9H,1-5H3,(H2,15,16);6-7H,1-5H3,(H3,14,15,16,18);8H,7H2,1-6H3;7H,1-6H3,(H2,13,14,16)
InChIKeyJBUMIFGQIMRSIZ-UHFFFAOYSA-N
MW926.31 g/mol
LogP10.08
Rot. Bonds2

About 2-amino-5-tert-butyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-amino-1,5-ditert-butylpyrimidin-2-one;3-tert-butyl-1-propan-2-ylpyrrolo[2,3-b]pyridin-4-amine;1,5-ditert-butylpyridine-2,4-dione

2-amino-5-tert-butyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-amino-1,5-ditert-butylpyrimidin-2-one;3-tert-butyl-1-propan-2-ylpyrrolo[2,3-b]pyridin-4-amine;1,5-ditert-butylpyridine-2,4-dione (PubChem CID 158870661) has the molecular formula C52H83N11O4 and a molecular weight of 926.31 g/mol. Its IUPAC name is 2-amino-5-tert-butyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-amino-1,5-ditert-butylpyrimidin-2-one;3-tert-butyl-1-propan-2-ylpyrrolo[2,3-b]pyridin-4-amine;1,5-ditert-butylpyridine-2,4-dione.

Molecular Properties

Compound Name2-amino-5-tert-butyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-amino-1,5-ditert-butylpyrimidin-2-one;3-tert-butyl-1-propan-2-ylpyrrolo[2,3-b]pyridin-4-amine;1,5-ditert-butylpyridine-2,4-dione
PubChem CID158870661
Molecular FormulaC52H83N11O4
Molecular Weight926.31 g/mol
Exact Mass925.66
IUPAC Name2-amino-5-tert-butyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-amino-1,5-ditert-butylpyrimidin-2-one;3-tert-butyl-1-propan-2-ylpyrrolo[2,3-b]pyridin-4-amine;1,5-ditert-butylpyridine-2,4-dione
SMILESCC(C)(C)C1=CN(C(C)(C)C)C(=O)CC1=O.CC(C)(C)c1cn(C(C)(C)C)c(=O)nc1N.CC(C)n1cc(C(C)(C)C)c2c(=O)[nH]c(N)nc21.CC(C)n1cc(C(C)(C)C)c2c(N)ccnc21
InChIInChI=1S/C14H21N3.C13H20N4O.C13H21NO2.C12H21N3O/c1-9(2)17-8-10(14(3,4)5)12-11(15)6-7-16-13(12)17;1-7(2)17-6-8(13(3,4)5)9-10(17)15-12(14)16-11(9)18;1-12(2,3)9-8-14(13(4,5)6)11(16)7-10(9)15;1-11(2,3)8-7-15(12(4,5)6)10(16)14-9(8)13/h6-9H,1-5H3,(H2,15,16);6-7H,1-5H3,(H3,14,15,16,18);8H,7H2,1-6H3;7H,1-6H3,(H2,13,14,16)
InChIKeyJBUMIFGQIMRSIZ-UHFFFAOYSA-N
XLogP10.08
TPSA218.83 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.31
LogP ≤ 510.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-tert-butyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-amino-1,5-ditert-butylpyrimidin-2-one;3-tert-butyl-1-propan-2-ylpyrrolo[2,3-b]pyridin-4-amine;1,5-ditert-butylpyridine-2,4-dione?
The IUPAC name of 2-amino-5-tert-butyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-amino-1,5-ditert-butylpyrimidin-2-one;3-tert-butyl-1-propan-2-ylpyrrolo[2,3-b]pyridin-4-amine;1,5-ditert-butylpyridine-2,4-dione (CID 158870661) is 2-amino-5-tert-butyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-amino-1,5-ditert-butylpyrimidin-2-one;3-tert-butyl-1-propan-2-ylpyrrolo[2,3-b]pyridin-4-amine;1,5-ditert-butylpyridine-2,4-dione.
What is the SMILES notation for 2-amino-5-tert-butyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-amino-1,5-ditert-butylpyrimidin-2-one;3-tert-butyl-1-propan-2-ylpyrrolo[2,3-b]pyridin-4-amine;1,5-ditert-butylpyridine-2,4-dione?
The canonical SMILES for 2-amino-5-tert-butyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-amino-1,5-ditert-butylpyrimidin-2-one;3-tert-butyl-1-propan-2-ylpyrrolo[2,3-b]pyridin-4-amine;1,5-ditert-butylpyridine-2,4-dione is CC(C)(C)C1=CN(C(C)(C)C)C(=O)CC1=O.CC(C)(C)c1cn(C(C)(C)C)c(=O)nc1N.CC(C)n1cc(C(C)(C)C)c2c(=O)[nH]c(N)nc21.CC(C)n1cc(C(C)(C)C)c2c(N)ccnc21.
What is the InChIKey of 2-amino-5-tert-butyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-amino-1,5-ditert-butylpyrimidin-2-one;3-tert-butyl-1-propan-2-ylpyrrolo[2,3-b]pyridin-4-amine;1,5-ditert-butylpyridine-2,4-dione?
The InChIKey is JBUMIFGQIMRSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3.C13H20N4O.C13H21NO2.C12H21N3O/c1-9(2)17-8-10(14(3,4)5)12-11(15)6-7-16-13(12)17;1-7(2)17-6-8(13(3,4)5)9-10(17)15-12(14)16-11(9)18;1-12(2,3)9-8-14(13(4,5)6)11(16)7-10(9)15;1-11(2,3)8-7-15(12(4,5)6)10(16)14-9(8)13/h6-9H,1-5H3,(H2,15,16);6-7H,1-5H3,(H3,14,15,16,18);8H,7H2,1-6H3;7H,1-6H3,(H2,13,14,16).
What are the key properties of 2-amino-5-tert-butyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-amino-1,5-ditert-butylpyrimidin-2-one;3-tert-butyl-1-propan-2-ylpyrrolo[2,3-b]pyridin-4-amine;1,5-ditert-butylpyridine-2,4-dione?
2-amino-5-tert-butyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-amino-1,5-ditert-butylpyrimidin-2-one;3-tert-butyl-1-propan-2-ylpyrrolo[2,3-b]pyridin-4-amine;1,5-ditert-butylpyridine-2,4-dione has a molecular weight of 926.31 g/mol, XLogP of 10.08, 2 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-tert-butyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;4-amino-1,5-ditert-butylpyrimidin-2-one;3-tert-butyl-1-propan-2-ylpyrrolo[2,3-b]pyridin-4-amine;1,5-ditert-butylpyridine-2,4-dione is sourced from PubChem (CID 158870661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).