7-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-chloropyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C14H14ClN3O2 — CID 123509345

IUPAC7-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-chloropyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc2cnc(Cl)nc2n1[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C14H14ClN3O2/c15-14-16-6-9-5-11(13(19)20)18(12(9)17-14)10-4-7-1-2-8(10)3-7/h5-8,10H,1-4H2,(H,19,20)/t7-,8+,10+/m1/s1
InChIKeyBLTYJFIEQCUAJH-WEDXCCLWSA-N
MW291.74 g/mol
LogP3.14
Rot. Bonds2

About 7-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-chloropyrrolo[2,3-d]pyrimidine-6-carboxylic acid

7-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-chloropyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 123509345) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 7-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-chloropyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name7-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-chloropyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID123509345
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name7-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-chloropyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc2cnc(Cl)nc2n1[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C14H14ClN3O2/c15-14-16-6-9-5-11(13(19)20)18(12(9)17-14)10-4-7-1-2-8(10)3-7/h5-8,10H,1-4H2,(H,19,20)/t7-,8+,10+/m1/s1
InChIKeyBLTYJFIEQCUAJH-WEDXCCLWSA-N
XLogP3.14
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-chloropyrrolo[2,3-d]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 58315427
(2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidin-6-yl)-morpholin-4-ylmethanone
CID 178155447
cyclopentyl 2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 170994601
3-[6-[[7-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 150149781
7-[(2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 67355300
[9-(2-bicyclo[2.2.1]heptanyl)-6-chloropurin-8-yl]methanol
CID 25117696
methyl 2-chloro-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 129231413
8-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458765
2-chloro-7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidine
CID 84819779
methyl 2-chloro-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 118997943
9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloro-8-phenylpurine
CID 56679940
7-(4-ethyloxolan-3-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 175544054

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-chloropyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 7-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-chloropyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 123509345) is 7-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-chloropyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 7-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-chloropyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 7-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-chloropyrrolo[2,3-d]pyrimidine-6-carboxylic acid is O=C(O)c1cc2cnc(Cl)nc2n1[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of 7-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-chloropyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is BLTYJFIEQCUAJH-WEDXCCLWSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c15-14-16-6-9-5-11(13(19)20)18(12(9)17-14)10-4-7-1-2-8(10)3-7/h5-8,10H,1-4H2,(H,19,20)/t7-,8+,10+/m1/s1.
What are the key properties of 7-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-chloropyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
7-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-chloropyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 291.74 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-chloropyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 123509345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).