2-tert-butyl-4-[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C21H24ClN5O2 — CID 118010341

IUPAC2-tert-butyl-4-[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(c2ncnc3[nH]cc(-c4ccccc4Cl)c23)CCN1C(=O)O
InChIInChI=1S/C21H24ClN5O2/c1-21(2,3)16-11-26(8-9-27(16)20(28)29)19-17-14(10-23-18(17)24-12-25-19)13-6-4-5-7-15(13)22/h4-7,10,12,16H,8-9,11H2,1-3H3,(H,28,29)(H,23,24,25)
InChIKeyBYJWNZJWVOFBSN-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.49
Rot. Bonds2

About 2-tert-butyl-4-[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

2-tert-butyl-4-[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 118010341) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is 2-tert-butyl-4-[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
PubChem CID118010341
Molecular FormulaC21H24ClN5O2
Molecular Weight413.91 g/mol
Exact Mass413.16
IUPAC Name2-tert-butyl-4-[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(c2ncnc3[nH]cc(-c4ccccc4Cl)c23)CCN1C(=O)O
InChIInChI=1S/C21H24ClN5O2/c1-21(2,3)16-11-26(8-9-27(16)20(28)29)19-17-14(10-23-18(17)24-12-25-19)13-6-4-5-7-15(13)22/h4-7,10,12,16H,8-9,11H2,1-3H3,(H,28,29)(H,23,24,25)
InChIKeyBYJWNZJWVOFBSN-UHFFFAOYSA-N
XLogP4.49
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 118010341) is 2-tert-butyl-4-[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is CC(C)(C)C1CN(c2ncnc3[nH]cc(-c4ccccc4Cl)c23)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is BYJWNZJWVOFBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2/c1-21(2,3)16-11-26(8-9-27(16)20(28)29)19-17-14(10-23-18(17)24-12-25-19)13-6-4-5-7-15(13)22/h4-7,10,12,16H,8-9,11H2,1-3H3,(H,28,29)(H,23,24,25).
What are the key properties of 2-tert-butyl-4-[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
2-tert-butyl-4-[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 413.91 g/mol, XLogP of 4.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118010341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).