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

C19H19ClN4O2 — CID 56863377

IUPAC3-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESO=C(O)C1(Cc2cccc(Cl)c2)CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C19H19ClN4O2/c20-14-4-1-3-13(9-14)10-19(18(25)26)6-2-8-24(11-19)17-15-5-7-21-16(15)22-12-23-17/h1,3-5,7,9,12H,2,6,8,10-11H2,(H,25,26)(H,21,22,23)
InChIKeyBQZUWYSPKAVLAG-UHFFFAOYSA-N
MW370.84 g/mol
LogP3.53
Rot. Bonds4

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

3-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid (PubChem CID 56863377) has the molecular formula C19H19ClN4O2 and a molecular weight of 370.84 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
PubChem CID56863377
Molecular FormulaC19H19ClN4O2
Molecular Weight370.84 g/mol
Exact Mass370.12
IUPAC Name3-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESO=C(O)C1(Cc2cccc(Cl)c2)CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C19H19ClN4O2/c20-14-4-1-3-13(9-14)10-19(18(25)26)6-2-8-24(11-19)17-15-5-7-21-16(15)22-12-23-17/h1,3-5,7,9,12H,2,6,8,10-11H2,(H,25,26)(H,21,22,23)
InChIKeyBQZUWYSPKAVLAG-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 3-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid (CID 56863377) is 3-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid is O=C(O)C1(Cc2cccc(Cl)c2)CCCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid?
The InChIKey is BQZUWYSPKAVLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2/c20-14-4-1-3-13(9-14)10-19(18(25)26)6-2-8-24(11-19)17-15-5-7-21-16(15)22-12-23-17/h1,3-5,7,9,12H,2,6,8,10-11H2,(H,25,26)(H,21,22,23).
What are the key properties of 3-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid?
3-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-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 3-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 56863377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).