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

C17H19ClN4O2 — CID 171853090

IUPACmethyl 3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC2)C1Nc1nc(Cl)nc2ncccc12
InChIInChI=1S/C17H19ClN4O2/c1-24-16(23)12-9-4-6-10(7-5-9)13(12)20-15-11-3-2-8-19-14(11)21-17(18)22-15/h2-3,8-10,12-13H,4-7H2,1H3,(H,19,20,21,22)
InChIKeyBNZDUGSPMZYWKW-UHFFFAOYSA-N
MW346.82 g/mol
LogP3.07
Rot. Bonds3

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

methyl 3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 171853090) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is methyl 3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID171853090
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Namemethyl 3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC2)C1Nc1nc(Cl)nc2ncccc12
InChIInChI=1S/C17H19ClN4O2/c1-24-16(23)12-9-4-6-10(7-5-9)13(12)20-15-11-3-2-8-19-14(11)21-17(18)22-15/h2-3,8-10,12-13H,4-7H2,1H3,(H,19,20,21,22)
InChIKeyBNZDUGSPMZYWKW-UHFFFAOYSA-N
XLogP3.07
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(2-chloropyrido[2,3-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-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl 3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate (CID 171853090) is methyl 3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl 3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)C1C2CCC(CC2)C1Nc1nc(Cl)nc2ncccc12.
What is the InChIKey of methyl 3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is BNZDUGSPMZYWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-24-16(23)12-9-4-6-10(7-5-9)13(12)20-15-11-3-2-8-19-14(11)21-17(18)22-15/h2-3,8-10,12-13H,4-7H2,1H3,(H,19,20,21,22).
What are the key properties of methyl 3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
methyl 3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 346.82 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 171853090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).