4-[[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]piperazine-1-carboxylic acid

C18H18ClN5O2 — CID 175073157

IUPAC4-[[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(Cc2ccc(-c3cc4c(Cl)ncnc4[nH]3)cc2)CC1
InChIInChI=1S/C18H18ClN5O2/c19-16-14-9-15(22-17(14)21-11-20-16)13-3-1-12(2-4-13)10-23-5-7-24(8-6-23)18(25)26/h1-4,9,11H,5-8,10H2,(H,25,26)(H,20,21,22)
InChIKeyZIXPCWPVQFCTOE-UHFFFAOYSA-N
MW371.83 g/mol
LogP3.07
Rot. Bonds3

About 4-[[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]piperazine-1-carboxylic acid

4-[[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 175073157) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is 4-[[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]piperazine-1-carboxylic acid
PubChem CID175073157
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name4-[[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(Cc2ccc(-c3cc4c(Cl)ncnc4[nH]3)cc2)CC1
InChIInChI=1S/C18H18ClN5O2/c19-16-14-9-15(22-17(14)21-11-20-16)13-3-1-12(2-4-13)10-23-5-7-24(8-6-23)18(25)26/h1-4,9,11H,5-8,10H2,(H,25,26)(H,20,21,22)
InChIKeyZIXPCWPVQFCTOE-UHFFFAOYSA-N
XLogP3.07
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]piperazine-1-carboxylic acid (CID 175073157) is 4-[[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(Cc2ccc(-c3cc4c(Cl)ncnc4[nH]3)cc2)CC1.
What is the InChIKey of 4-[[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is ZIXPCWPVQFCTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c19-16-14-9-15(22-17(14)21-11-20-16)13-3-1-12(2-4-13)10-23-5-7-24(8-6-23)18(25)26/h1-4,9,11H,5-8,10H2,(H,25,26)(H,20,21,22).
What are the key properties of 4-[[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]piperazine-1-carboxylic acid?
4-[[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 371.83 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175073157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).