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

C16H17ClN4O2 — CID 137352013

IUPAC3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(Cl)nc2ncccc12
InChIInChI=1S/C16H17ClN4O2/c17-16-20-13-10(2-1-7-18-13)14(21-16)19-12-9-5-3-8(4-6-9)11(12)15(22)23/h1-2,7-9,11-12H,3-6H2,(H,22,23)(H,18,19,20,21)
InChIKeyMQSLVZHUUCHUFE-UHFFFAOYSA-N
MW332.79 g/mol
LogP2.98
Rot. Bonds3

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

3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 137352013) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is 3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID137352013
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Name3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(Cl)nc2ncccc12
InChIInChI=1S/C16H17ClN4O2/c17-16-20-13-10(2-1-7-18-13)14(21-16)19-12-9-5-3-8(4-6-9)11(12)15(22)23/h1-2,7-9,11-12H,3-6H2,(H,22,23)(H,18,19,20,21)
InChIKeyMQSLVZHUUCHUFE-UHFFFAOYSA-N
XLogP2.98
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Related Compounds

methyl 3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 171853090
3-[(8-bromo-2-chloroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138685853
(2R,3R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57384867
(2S,3S)-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 154956290
(2S,3S)-3-[[6-(furan-2-yl)-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 135218102
3-[(6-chloro-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138692999
(3S)-3-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 88537956
methyl 3-[(2-chloro-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175873516
methyl (2S,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 130386212
3-[[2-chloro-6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134263811
3-[[7-chloro-2-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228653
3-[[2-(4-amino-5-iminopyrrol-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 135136838

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 137352013) is 3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1nc(Cl)nc2ncccc12.
What is the InChIKey of 3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is MQSLVZHUUCHUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c17-16-20-13-10(2-1-7-18-13)14(21-16)19-12-9-5-3-8(4-6-9)11(12)15(22)23/h1-2,7-9,11-12H,3-6H2,(H,22,23)(H,18,19,20,21).
What are the key properties of 3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 332.79 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 137352013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).