ethyl (2R,3R)-3-[(2-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate

C18H23BrN4O2 — CID 175888227

IUPACethyl (2R,3R)-3-[(2-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(Br)nc2c1ccn2C
InChIInChI=1S/C18H23BrN4O2/c1-3-25-17(24)13-10-4-6-11(7-5-10)14(13)20-15-12-8-9-23(2)16(12)22-18(19)21-15/h8-11,13-14H,3-7H2,1-2H3,(H,20,21,22)/t10?,11?,13-,14-/m1/s1
InChIKeyTZZWEVXMZLAXAO-GVOSGWPFSA-N
MW407.31 g/mol
LogP3.51
Rot. Bonds4

About ethyl (2R,3R)-3-[(2-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate

ethyl (2R,3R)-3-[(2-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 175888227) has the molecular formula C18H23BrN4O2 and a molecular weight of 407.31 g/mol. Its IUPAC name is ethyl (2R,3R)-3-[(2-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-[(2-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID175888227
Molecular FormulaC18H23BrN4O2
Molecular Weight407.31 g/mol
Exact Mass406.10
IUPAC Nameethyl (2R,3R)-3-[(2-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(Br)nc2c1ccn2C
InChIInChI=1S/C18H23BrN4O2/c1-3-25-17(24)13-10-4-6-11(7-5-10)14(13)20-15-12-8-9-23(2)16(12)22-18(19)21-15/h8-11,13-14H,3-7H2,1-2H3,(H,20,21,22)/t10?,11?,13-,14-/m1/s1
InChIKeyTZZWEVXMZLAXAO-GVOSGWPFSA-N
XLogP3.51
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-[(2-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-[(2-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate (CID 175888227) is ethyl (2R,3R)-3-[(2-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-[(2-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-[(2-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(Br)nc2c1ccn2C.
What is the InChIKey of ethyl (2R,3R)-3-[(2-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is TZZWEVXMZLAXAO-GVOSGWPFSA-N. The full InChI is InChI=1S/C18H23BrN4O2/c1-3-25-17(24)13-10-4-6-11(7-5-10)14(13)20-15-12-8-9-23(2)16(12)22-18(19)21-15/h8-11,13-14H,3-7H2,1-2H3,(H,20,21,22)/t10?,11?,13-,14-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-[(2-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
ethyl (2R,3R)-3-[(2-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 407.31 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-[(2-bromo-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 175888227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).