3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]benzamide

C18H23N7O — CID 69241404

IUPAC3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]benzamide
SMILESC[C@@H](Nc1nc(Nc2cccc(C(N)=O)c2)nc2nc[nH]c12)C(C)(C)C
InChIInChI=1S/C18H23N7O/c1-10(18(2,3)4)22-16-13-15(21-9-20-13)24-17(25-16)23-12-7-5-6-11(8-12)14(19)26/h5-10H,1-4H3,(H2,19,26)(H3,20,21,22,23,24,25)/t10-/m1/s1
InChIKeyPGQOKXVKBRKCMK-SNVBAGLBSA-N
MW353.43 g/mol
LogP3.04
Rot. Bonds5

About 3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]benzamide

3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]benzamide (PubChem CID 69241404) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is 3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]benzamide
PubChem CID69241404
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]benzamide
SMILESC[C@@H](Nc1nc(Nc2cccc(C(N)=O)c2)nc2nc[nH]c12)C(C)(C)C
InChIInChI=1S/C18H23N7O/c1-10(18(2,3)4)22-16-13-15(21-9-20-13)24-17(25-16)23-12-7-5-6-11(8-12)14(19)26/h5-10H,1-4H3,(H2,19,26)(H3,20,21,22,23,24,25)/t10-/m1/s1
InChIKeyPGQOKXVKBRKCMK-SNVBAGLBSA-N
XLogP3.04
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]benzamide with MolForge

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Related Compounds

N-[3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide
CID 69240739
3-[(6-ethynyl-7H-purin-2-yl)amino]benzamide
CID 162658710
(Z,2S,3S)-2-[[[2-(3-fluoroanilino)-7H-purin-6-yl]amino]methyl]-3-methylhex-4-enamide
CID 71184832
2-[[2-(quinolin-6-ylamino)-7H-purin-6-yl]amino]propan-1-ol
CID 25120412
3-methyl-2-[[2-(methylamino)-7H-purin-6-yl]amino]butanamide
CID 106347511
N-[3-[[6-(2,2-dimethylpropylamino)-7H-purin-2-yl]amino]phenyl]methanesulfonamide
CID 69239763
3-[[4-(propan-2-ylamino)quinazolin-2-yl]amino]benzoic acid
CID 91966067
3-[[2-[3-(trifluoromethoxy)anilino]-7H-purin-6-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 23585432
2-N-(3-methoxyphenyl)-7H-purine-2,6-diamine
CID 69033546
6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-7H-purine-2,6-diamine
CID 118426241
ethyl 4-[[2-(3-nitroanilino)-7H-purin-6-yl]amino]benzoate
CID 10295556
6-N-(3-ethoxyphenyl)-2-N-methyl-7H-purine-2,6-diamine
CID 114784398

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]benzamide?
The IUPAC name of 3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]benzamide (CID 69241404) is 3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]benzamide?
The canonical SMILES for 3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]benzamide is C[C@@H](Nc1nc(Nc2cccc(C(N)=O)c2)nc2nc[nH]c12)C(C)(C)C.
What is the InChIKey of 3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]benzamide?
The InChIKey is PGQOKXVKBRKCMK-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H23N7O/c1-10(18(2,3)4)22-16-13-15(21-9-20-13)24-17(25-16)23-12-7-5-6-11(8-12)14(19)26/h5-10H,1-4H3,(H2,19,26)(H3,20,21,22,23,24,25)/t10-/m1/s1.
What are the key properties of 3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]benzamide?
3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]benzamide has a molecular weight of 353.43 g/mol, XLogP of 3.04, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]benzamide is sourced from PubChem (CID 69241404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).