2-chloro-N-[(2R)-3,3-dimethylbutan-2-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2-dimethylpentan-3-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine;N-[(2S)-3,3-dimethylbutan-2-yl]-2-fluoro-7H-purin-6-amine;N-[(3S)-2,2-dimethylpentan-3-yl]-2-fluoro-7H-purin-6-amine;2-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine

C72H108Cl3F3N30 — CID 167676518

IUPAC2-chloro-N-[(2R)-3,3-dimethylbutan-2-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2-dimethylpentan-3-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine;N-[(2S)-3,3-dimethylbutan-2-yl]-2-fluoro-7H-purin-6-amine;N-[(3S)-2,2-dimethylpentan-3-yl]-2-fluoro-7H-purin-6-amine;2-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine
SMILESCC(C)[C@@H](Nc1nc(Cl)nc2nc[nH]c12)C(C)(C)C.CC(C)[C@H](Nc1nc(F)nc2nc[nH]c12)C(C)(C)C.CC[C@@H](Nc1nc(Cl)nc2nc[nH]c12)C(C)(C)C.CC[C@H](Nc1nc(F)nc2nc[nH]c12)C(C)(C)C.C[C@@H](Nc1nc(Cl)nc2nc[nH]c12)C(C)(C)C.C[C@H](Nc1nc(F)nc2nc[nH]c12)C(C)(C)C
InChIInChI=1S/C13H20ClN5.C13H20FN5.C12H18ClN5.C12H18FN5.C11H16ClN5.C11H16FN5/c2*1-7(2)9(13(3,4)5)17-11-8-10(16-6-15-8)18-12(14)19-11;2*1-5-7(12(2,3)4)16-10-8-9(15-6-14-8)17-11(13)18-10;2*1-6(11(2,3)4)15-9-7-8(14-5-13-7)16-10(12)17-9/h2*6-7,9H,1-5H3,(H2,15,16,17,18,19);2*6-7H,5H2,1-4H3,(H2,14,15,16,17,18);2*5-6H,1-4H3,(H2,13,14,15,16,17)/t2*9-;2*7-;2*6-/m101010/s1
InChIKeyUWWHYVLYGIFZKA-LMZVOINISA-N
MW1557.22 g/mol
LogP17.63
Rot. Bonds16

About 2-chloro-N-[(2R)-3,3-dimethylbutan-2-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2-dimethylpentan-3-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine;N-[(2S)-3,3-dimethylbutan-2-yl]-2-fluoro-7H-purin-6-amine;N-[(3S)-2,2-dimethylpentan-3-yl]-2-fluoro-7H-purin-6-amine;2-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine

2-chloro-N-[(2R)-3,3-dimethylbutan-2-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2-dimethylpentan-3-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine;N-[(2S)-3,3-dimethylbutan-2-yl]-2-fluoro-7H-purin-6-amine;N-[(3S)-2,2-dimethylpentan-3-yl]-2-fluoro-7H-purin-6-amine;2-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine (PubChem CID 167676518) has the molecular formula C72H108Cl3F3N30 and a molecular weight of 1557.22 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-3,3-dimethylbutan-2-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2-dimethylpentan-3-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine;N-[(2S)-3,3-dimethylbutan-2-yl]-2-fluoro-7H-purin-6-amine;N-[(3S)-2,2-dimethylpentan-3-yl]-2-fluoro-7H-purin-6-amine;2-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine.

Molecular Properties

Compound Name2-chloro-N-[(2R)-3,3-dimethylbutan-2-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2-dimethylpentan-3-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine;N-[(2S)-3,3-dimethylbutan-2-yl]-2-fluoro-7H-purin-6-amine;N-[(3S)-2,2-dimethylpentan-3-yl]-2-fluoro-7H-purin-6-amine;2-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine
PubChem CID167676518
Molecular FormulaC72H108Cl3F3N30
Molecular Weight1557.22 g/mol
Exact Mass1554.84
IUPAC Name2-chloro-N-[(2R)-3,3-dimethylbutan-2-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2-dimethylpentan-3-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine;N-[(2S)-3,3-dimethylbutan-2-yl]-2-fluoro-7H-purin-6-amine;N-[(3S)-2,2-dimethylpentan-3-yl]-2-fluoro-7H-purin-6-amine;2-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine
SMILESCC(C)[C@@H](Nc1nc(Cl)nc2nc[nH]c12)C(C)(C)C.CC(C)[C@H](Nc1nc(F)nc2nc[nH]c12)C(C)(C)C.CC[C@@H](Nc1nc(Cl)nc2nc[nH]c12)C(C)(C)C.CC[C@H](Nc1nc(F)nc2nc[nH]c12)C(C)(C)C.C[C@@H](Nc1nc(Cl)nc2nc[nH]c12)C(C)(C)C.C[C@H](Nc1nc(F)nc2nc[nH]c12)C(C)(C)C
InChIInChI=1S/C13H20ClN5.C13H20FN5.C12H18ClN5.C12H18FN5.C11H16ClN5.C11H16FN5/c2*1-7(2)9(13(3,4)5)17-11-8-10(16-6-15-8)18-12(14)19-11;2*1-5-7(12(2,3)4)16-10-8-9(15-6-14-8)17-11(13)18-10;2*1-6(11(2,3)4)15-9-7-8(14-5-13-7)16-10(12)17-9/h2*6-7,9H,1-5H3,(H2,15,16,17,18,19);2*6-7H,5H2,1-4H3,(H2,14,15,16,17,18);2*5-6H,1-4H3,(H2,13,14,15,16,17)/t2*9-;2*7-;2*6-/m101010/s1
InChIKeyUWWHYVLYGIFZKA-LMZVOINISA-N
XLogP17.63
TPSA398.94 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001557.22
LogP ≤ 517.63
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Analyze 2-chloro-N-[(2R)-3,3-dimethylbutan-2-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2-dimethylpentan-3-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine;N-[(2S)-3,3-dimethylbutan-2-yl]-2-fluoro-7H-purin-6-amine;N-[(3S)-2,2-dimethylpentan-3-yl]-2-fluoro-7H-purin-6-amine;2-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-3,3-dimethylbutan-2-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2-dimethylpentan-3-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine;N-[(2S)-3,3-dimethylbutan-2-yl]-2-fluoro-7H-purin-6-amine;N-[(3S)-2,2-dimethylpentan-3-yl]-2-fluoro-7H-purin-6-amine;2-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine?
The IUPAC name of 2-chloro-N-[(2R)-3,3-dimethylbutan-2-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2-dimethylpentan-3-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine;N-[(2S)-3,3-dimethylbutan-2-yl]-2-fluoro-7H-purin-6-amine;N-[(3S)-2,2-dimethylpentan-3-yl]-2-fluoro-7H-purin-6-amine;2-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine (CID 167676518) is 2-chloro-N-[(2R)-3,3-dimethylbutan-2-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2-dimethylpentan-3-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine;N-[(2S)-3,3-dimethylbutan-2-yl]-2-fluoro-7H-purin-6-amine;N-[(3S)-2,2-dimethylpentan-3-yl]-2-fluoro-7H-purin-6-amine;2-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine.
What is the SMILES notation for 2-chloro-N-[(2R)-3,3-dimethylbutan-2-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2-dimethylpentan-3-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine;N-[(2S)-3,3-dimethylbutan-2-yl]-2-fluoro-7H-purin-6-amine;N-[(3S)-2,2-dimethylpentan-3-yl]-2-fluoro-7H-purin-6-amine;2-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine?
The canonical SMILES for 2-chloro-N-[(2R)-3,3-dimethylbutan-2-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2-dimethylpentan-3-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine;N-[(2S)-3,3-dimethylbutan-2-yl]-2-fluoro-7H-purin-6-amine;N-[(3S)-2,2-dimethylpentan-3-yl]-2-fluoro-7H-purin-6-amine;2-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine is CC(C)[C@@H](Nc1nc(Cl)nc2nc[nH]c12)C(C)(C)C.CC(C)[C@H](Nc1nc(F)nc2nc[nH]c12)C(C)(C)C.CC[C@@H](Nc1nc(Cl)nc2nc[nH]c12)C(C)(C)C.CC[C@H](Nc1nc(F)nc2nc[nH]c12)C(C)(C)C.C[C@@H](Nc1nc(Cl)nc2nc[nH]c12)C(C)(C)C.C[C@H](Nc1nc(F)nc2nc[nH]c12)C(C)(C)C.
What is the InChIKey of 2-chloro-N-[(2R)-3,3-dimethylbutan-2-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2-dimethylpentan-3-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine;N-[(2S)-3,3-dimethylbutan-2-yl]-2-fluoro-7H-purin-6-amine;N-[(3S)-2,2-dimethylpentan-3-yl]-2-fluoro-7H-purin-6-amine;2-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine?
The InChIKey is UWWHYVLYGIFZKA-LMZVOINISA-N. The full InChI is InChI=1S/C13H20ClN5.C13H20FN5.C12H18ClN5.C12H18FN5.C11H16ClN5.C11H16FN5/c2*1-7(2)9(13(3,4)5)17-11-8-10(16-6-15-8)18-12(14)19-11;2*1-5-7(12(2,3)4)16-10-8-9(15-6-14-8)17-11(13)18-10;2*1-6(11(2,3)4)15-9-7-8(14-5-13-7)16-10(12)17-9/h2*6-7,9H,1-5H3,(H2,15,16,17,18,19);2*6-7H,5H2,1-4H3,(H2,14,15,16,17,18);2*5-6H,1-4H3,(H2,13,14,15,16,17)/t2*9-;2*7-;2*6-/m101010/s1.
What are the key properties of 2-chloro-N-[(2R)-3,3-dimethylbutan-2-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2-dimethylpentan-3-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine;N-[(2S)-3,3-dimethylbutan-2-yl]-2-fluoro-7H-purin-6-amine;N-[(3S)-2,2-dimethylpentan-3-yl]-2-fluoro-7H-purin-6-amine;2-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine?
2-chloro-N-[(2R)-3,3-dimethylbutan-2-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2-dimethylpentan-3-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine;N-[(2S)-3,3-dimethylbutan-2-yl]-2-fluoro-7H-purin-6-amine;N-[(3S)-2,2-dimethylpentan-3-yl]-2-fluoro-7H-purin-6-amine;2-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine has a molecular weight of 1557.22 g/mol, XLogP of 17.63, 16 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-3,3-dimethylbutan-2-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2-dimethylpentan-3-yl]-7H-purin-6-amine;2-chloro-N-[(3R)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine;N-[(2S)-3,3-dimethylbutan-2-yl]-2-fluoro-7H-purin-6-amine;N-[(3S)-2,2-dimethylpentan-3-yl]-2-fluoro-7H-purin-6-amine;2-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]-7H-purin-6-amine is sourced from PubChem (CID 167676518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).