methyl 3-[(2-chloro-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate

C22H23ClN4O2 — CID 175873516

IUPACmethyl 3-[(2-chloro-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC2)C1Nc1nc(Cl)nc2ccn(-c3ccccc3)c12
InChIInChI=1S/C22H23ClN4O2/c1-29-21(28)17-13-7-9-14(10-8-13)18(17)25-20-19-16(24-22(23)26-20)11-12-27(19)15-5-3-2-4-6-15/h2-6,11-14,17-18H,7-10H2,1H3,(H,24,25,26)
InChIKeyQXEADQJVINXGJJ-UHFFFAOYSA-N
MW410.91 g/mol
LogP4.46
Rot. Bonds4

About methyl 3-[(2-chloro-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate

methyl 3-[(2-chloro-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 175873516) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is methyl 3-[(2-chloro-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID175873516
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Namemethyl 3-[(2-chloro-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC2)C1Nc1nc(Cl)nc2ccn(-c3ccccc3)c12
InChIInChI=1S/C22H23ClN4O2/c1-29-21(28)17-13-7-9-14(10-8-13)18(17)25-20-19-16(24-22(23)26-20)11-12-27(19)15-5-3-2-4-6-15/h2-6,11-14,17-18H,7-10H2,1H3,(H,24,25,26)
InChIKeyQXEADQJVINXGJJ-UHFFFAOYSA-N
XLogP4.46
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(2-chloro-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloro-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl 3-[(2-chloro-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate (CID 175873516) is methyl 3-[(2-chloro-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-chloro-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl 3-[(2-chloro-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)C1C2CCC(CC2)C1Nc1nc(Cl)nc2ccn(-c3ccccc3)c12.
What is the InChIKey of methyl 3-[(2-chloro-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is QXEADQJVINXGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-29-21(28)17-13-7-9-14(10-8-13)18(17)25-20-19-16(24-22(23)26-20)11-12-27(19)15-5-3-2-4-6-15/h2-6,11-14,17-18H,7-10H2,1H3,(H,24,25,26).
What are the key properties of methyl 3-[(2-chloro-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
methyl 3-[(2-chloro-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 410.91 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloro-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 175873516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).