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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-tert-butyl-8-N-(3,5-dichlorophenyl)-9-(1-methylpiperidin-4-yl)purine-2,8-diamine
CID 145413129
4-[2-(2-hydroxypropylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253198
4-[8-(3-chloroanilino)-2-(cyclopentylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253798
8-N-(3-chloro-5-fluorophenyl)-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
CID 139513808
tert-butyl 4-[2-[(8-anilino-9-cyclohexylpurin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 172553766
4-[2-(1-morpholin-4-ylpropan-2-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254584
3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid
CID 130475776
N-[3-chloro-5-(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)-9-pyrrolidin-3-ylpurin-8-amine
CID 147327352
4-[2-(oxan-4-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253880
4-[2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253868
4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1S,2S)-2-hydroxycyclohexyl]methylamino]purin-9-yl]cyclohexane-1-carboxamide
CID 121254070
4-[2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254495

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).