4-[2-(tert-butylamino)-8-(3,5-dichloroanilino)purin-9-yl]piperidine-1-carboxylic acid

C21H25Cl2N7O2 — CID 155210797

IUPAC4-[2-(tert-butylamino)-8-(3,5-dichloroanilino)purin-9-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)Nc1ncc2nc(Nc3cc(Cl)cc(Cl)c3)n(C3CCN(C(=O)O)CC3)c2n1
InChIInChI=1S/C21H25Cl2N7O2/c1-21(2,3)28-18-24-11-16-17(27-18)30(15-4-6-29(7-5-15)20(31)32)19(26-16)25-14-9-12(22)8-13(23)10-14/h8-11,15H,4-7H2,1-3H3,(H,25,26)(H,31,32)(H,24,27,28)
InChIKeyUMQFSPYPBBPHKF-UHFFFAOYSA-N
MW478.38 g/mol
LogP5.40
Rot. Bonds4

About 4-[2-(tert-butylamino)-8-(3,5-dichloroanilino)purin-9-yl]piperidine-1-carboxylic acid

4-[2-(tert-butylamino)-8-(3,5-dichloroanilino)purin-9-yl]piperidine-1-carboxylic acid (PubChem CID 155210797) has the molecular formula C21H25Cl2N7O2 and a molecular weight of 478.38 g/mol. Its IUPAC name is 4-[2-(tert-butylamino)-8-(3,5-dichloroanilino)purin-9-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(tert-butylamino)-8-(3,5-dichloroanilino)purin-9-yl]piperidine-1-carboxylic acid
PubChem CID155210797
Molecular FormulaC21H25Cl2N7O2
Molecular Weight478.38 g/mol
Exact Mass477.14
IUPAC Name4-[2-(tert-butylamino)-8-(3,5-dichloroanilino)purin-9-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)Nc1ncc2nc(Nc3cc(Cl)cc(Cl)c3)n(C3CCN(C(=O)O)CC3)c2n1
InChIInChI=1S/C21H25Cl2N7O2/c1-21(2,3)28-18-24-11-16-17(27-18)30(15-4-6-29(7-5-15)20(31)32)19(26-16)25-14-9-12(22)8-13(23)10-14/h8-11,15H,4-7H2,1-3H3,(H,25,26)(H,31,32)(H,24,27,28)
InChIKeyUMQFSPYPBBPHKF-UHFFFAOYSA-N
XLogP5.40
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.38
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(tert-butylamino)-8-(3,5-dichloroanilino)purin-9-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-(tert-butylamino)-8-(3,5-dichloroanilino)purin-9-yl]piperidine-1-carboxylic acid (CID 155210797) is 4-[2-(tert-butylamino)-8-(3,5-dichloroanilino)purin-9-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(tert-butylamino)-8-(3,5-dichloroanilino)purin-9-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-(tert-butylamino)-8-(3,5-dichloroanilino)purin-9-yl]piperidine-1-carboxylic acid is CC(C)(C)Nc1ncc2nc(Nc3cc(Cl)cc(Cl)c3)n(C3CCN(C(=O)O)CC3)c2n1.
What is the InChIKey of 4-[2-(tert-butylamino)-8-(3,5-dichloroanilino)purin-9-yl]piperidine-1-carboxylic acid?
The InChIKey is UMQFSPYPBBPHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N7O2/c1-21(2,3)28-18-24-11-16-17(27-18)30(15-4-6-29(7-5-15)20(31)32)19(26-16)25-14-9-12(22)8-13(23)10-14/h8-11,15H,4-7H2,1-3H3,(H,25,26)(H,31,32)(H,24,27,28).
What are the key properties of 4-[2-(tert-butylamino)-8-(3,5-dichloroanilino)purin-9-yl]piperidine-1-carboxylic acid?
4-[2-(tert-butylamino)-8-(3,5-dichloroanilino)purin-9-yl]piperidine-1-carboxylic acid has a molecular weight of 478.38 g/mol, XLogP of 5.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(tert-butylamino)-8-(3,5-dichloroanilino)purin-9-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 155210797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).