1-[2-chloro-4-[[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]ethanone

C21H27ClN6O2 — CID 70920849

IUPAC1-[2-chloro-4-[[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc(N[C@H](CO)C(C)C)nc3c2ncn3C(C)C)cc1Cl
InChIInChI=1S/C21H27ClN6O2/c1-11(2)17(9-29)25-21-26-19(18-20(27-21)28(10-23-18)12(3)4)24-14-6-7-15(13(5)30)16(22)8-14/h6-8,10-12,17,29H,9H2,1-5H3,(H2,24,25,26,27)/t17-/m1/s1
InChIKeyKGVKGCPYIPLUSH-QGZVFWFLSA-N
MW430.94 g/mol
LogP4.44
Rot. Bonds8

About 1-[2-chloro-4-[[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]ethanone

1-[2-chloro-4-[[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]ethanone (PubChem CID 70920849) has the molecular formula C21H27ClN6O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is 1-[2-chloro-4-[[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-4-[[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]ethanone
PubChem CID70920849
Molecular FormulaC21H27ClN6O2
Molecular Weight430.94 g/mol
Exact Mass430.19
IUPAC Name1-[2-chloro-4-[[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc(N[C@H](CO)C(C)C)nc3c2ncn3C(C)C)cc1Cl
InChIInChI=1S/C21H27ClN6O2/c1-11(2)17(9-29)25-21-26-19(18-20(27-21)28(10-23-18)12(3)4)24-14-6-7-15(13(5)30)16(22)8-14/h6-8,10-12,17,29H,9H2,1-5H3,(H2,24,25,26,27)/t17-/m1/s1
InChIKeyKGVKGCPYIPLUSH-QGZVFWFLSA-N
XLogP4.44
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]-2-methylphenol
CID 59098477
octadeca-9,12-dienyl 2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoate
CID 90808305
2-[(6-anilino-9-propan-2-ylpurin-2-yl)amino]-3-methylbutan-1-ol
CID 23393285
(2R)-2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol
CID 6604931
2-chloro-4-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid
CID 10249913
(2R)-2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol
CID 171851734
3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane
CID 161351604
3-methyl-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
CID 68898587
2-[[7-(3-amino-4-chloroanilino)-3-methyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
CID 68645619
2-chloro-5-[[5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid
CID 68645406
(2R)-2-[[6-(3-nitrosoanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
CID 89135575
N-[4-[[9-propan-2-yl-2-(3,4,5-trimethoxyanilino)purin-6-yl]amino]phenyl]acetamide
CID 117080857

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[2-chloro-4-[[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]ethanone (CID 70920849) is 1-[2-chloro-4-[[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[2-chloro-4-[[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[2-chloro-4-[[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2nc(N[C@H](CO)C(C)C)nc3c2ncn3C(C)C)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-[[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]ethanone?
The InChIKey is KGVKGCPYIPLUSH-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27ClN6O2/c1-11(2)17(9-29)25-21-26-19(18-20(27-21)28(10-23-18)12(3)4)24-14-6-7-15(13(5)30)16(22)8-14/h6-8,10-12,17,29H,9H2,1-5H3,(H2,24,25,26,27)/t17-/m1/s1.
What are the key properties of 1-[2-chloro-4-[[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]ethanone?
1-[2-chloro-4-[[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]ethanone has a molecular weight of 430.94 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]ethanone is sourced from PubChem (CID 70920849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).