4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid

C19H19ClN4O2 — CID 56877562

IUPAC4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2Cl)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C19H19ClN4O2/c20-15-4-2-1-3-13(15)11-19(18(25)26)6-9-24(10-7-19)17-14-5-8-21-16(14)22-12-23-17/h1-5,8,12H,6-7,9-11H2,(H,25,26)(H,21,22,23)
InChIKeyNSTRACFVVZUVKV-UHFFFAOYSA-N
MW370.84 g/mol
LogP3.53
Rot. Bonds4

About 4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid

4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid (PubChem CID 56877562) has the molecular formula C19H19ClN4O2 and a molecular weight of 370.84 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid
PubChem CID56877562
Molecular FormulaC19H19ClN4O2
Molecular Weight370.84 g/mol
Exact Mass370.12
IUPAC Name4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2Cl)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C19H19ClN4O2/c20-15-4-2-1-3-13(15)11-19(18(25)26)6-9-24(10-7-19)17-14-5-8-21-16(14)22-12-23-17/h1-5,8,12H,6-7,9-11H2,(H,25,26)(H,21,22,23)
InChIKeyNSTRACFVVZUVKV-UHFFFAOYSA-N
XLogP3.53
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid (CID 56877562) is 4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid is O=C(O)C1(Cc2ccccc2Cl)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid?
The InChIKey is NSTRACFVVZUVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2/c20-15-4-2-1-3-13(15)11-19(18(25)26)6-9-24(10-7-19)17-14-5-8-21-16(14)22-12-23-17/h1-5,8,12H,6-7,9-11H2,(H,25,26)(H,21,22,23).
What are the key properties of 4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid?
4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid has a molecular weight of 370.84 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 56877562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).