4-chloro-2-[[[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol

C20H27ClN6O2 — CID 71579249

IUPAC4-chloro-2-[[[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
SMILESCC(C)n1cnc2c(NCc3cc(Cl)ccc3O)nc(N[C@@H](C)C(C)(C)O)nc21
InChIInChI=1S/C20H27ClN6O2/c1-11(2)27-10-23-16-17(22-9-13-8-14(21)6-7-15(13)28)25-19(26-18(16)27)24-12(3)20(4,5)29/h6-8,10-12,28-29H,9H2,1-5H3,(H2,22,24,25,26)/t12-/m0/s1
InChIKeyKVRQIGLXOHJVRC-LBPRGKRZSA-N
MW418.93 g/mol
LogP3.95
Rot. Bonds7

About 4-chloro-2-[[[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol

4-chloro-2-[[[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol (PubChem CID 71579249) has the molecular formula C20H27ClN6O2 and a molecular weight of 418.93 g/mol. Its IUPAC name is 4-chloro-2-[[[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
PubChem CID71579249
Molecular FormulaC20H27ClN6O2
Molecular Weight418.93 g/mol
Exact Mass418.19
IUPAC Name4-chloro-2-[[[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
SMILESCC(C)n1cnc2c(NCc3cc(Cl)ccc3O)nc(N[C@@H](C)C(C)(C)O)nc21
InChIInChI=1S/C20H27ClN6O2/c1-11(2)27-10-23-16-17(22-9-13-8-14(21)6-7-15(13)28)25-19(26-18(16)27)24-12(3)20(4,5)29/h6-8,10-12,28-29H,9H2,1-5H3,(H2,22,24,25,26)/t12-/m0/s1
InChIKeyKVRQIGLXOHJVRC-LBPRGKRZSA-N
XLogP3.95
TPSA108.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-chloro-2-[[[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol (CID 71579249) is 4-chloro-2-[[[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol is CC(C)n1cnc2c(NCc3cc(Cl)ccc3O)nc(N[C@@H](C)C(C)(C)O)nc21.
What is the InChIKey of 4-chloro-2-[[[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The InChIKey is KVRQIGLXOHJVRC-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H27ClN6O2/c1-11(2)27-10-23-16-17(22-9-13-8-14(21)6-7-15(13)28)25-19(26-18(16)27)24-12(3)20(4,5)29/h6-8,10-12,28-29H,9H2,1-5H3,(H2,22,24,25,26)/t12-/m0/s1.
What are the key properties of 4-chloro-2-[[[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
4-chloro-2-[[[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol has a molecular weight of 418.93 g/mol, XLogP of 3.95, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol is sourced from PubChem (CID 71579249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).