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

C19H25ClN6O2 — CID 71579247

IUPAC4-chloro-2-[[[2-[(2-hydroxy-2-methylpropyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
SMILESCC(C)n1cnc2c(NCc3cc(Cl)ccc3O)nc(NCC(C)(C)O)nc21
InChIInChI=1S/C19H25ClN6O2/c1-11(2)26-10-23-15-16(21-8-12-7-13(20)5-6-14(12)27)24-18(25-17(15)26)22-9-19(3,4)28/h5-7,10-11,27-28H,8-9H2,1-4H3,(H2,21,22,24,25)
InChIKeyBGOFMMCRAMGKAI-UHFFFAOYSA-N
MW404.90 g/mol
LogP3.56
Rot. Bonds7

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

4-chloro-2-[[[2-[(2-hydroxy-2-methylpropyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol (PubChem CID 71579247) has the molecular formula C19H25ClN6O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is 4-chloro-2-[[[2-[(2-hydroxy-2-methylpropyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[[2-[(2-hydroxy-2-methylpropyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
PubChem CID71579247
Molecular FormulaC19H25ClN6O2
Molecular Weight404.90 g/mol
Exact Mass404.17
IUPAC Name4-chloro-2-[[[2-[(2-hydroxy-2-methylpropyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
SMILESCC(C)n1cnc2c(NCc3cc(Cl)ccc3O)nc(NCC(C)(C)O)nc21
InChIInChI=1S/C19H25ClN6O2/c1-11(2)26-10-23-15-16(21-8-12-7-13(20)5-6-14(12)27)24-18(25-17(15)26)22-9-19(3,4)28/h5-7,10-11,27-28H,8-9H2,1-4H3,(H2,21,22,24,25)
InChIKeyBGOFMMCRAMGKAI-UHFFFAOYSA-N
XLogP3.56
TPSA108.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[[2-[(2-hydroxy-2-methylpropyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[[2-[(2-hydroxy-2-methylpropyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol (CID 71579247) is 4-chloro-2-[[[2-[(2-hydroxy-2-methylpropyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[[2-[(2-hydroxy-2-methylpropyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[[2-[(2-hydroxy-2-methylpropyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol is CC(C)n1cnc2c(NCc3cc(Cl)ccc3O)nc(NCC(C)(C)O)nc21.
What is the InChIKey of 4-chloro-2-[[[2-[(2-hydroxy-2-methylpropyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The InChIKey is BGOFMMCRAMGKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6O2/c1-11(2)26-10-23-15-16(21-8-12-7-13(20)5-6-14(12)27)24-18(25-17(15)26)22-9-19(3,4)28/h5-7,10-11,27-28H,8-9H2,1-4H3,(H2,21,22,24,25).
What are the key properties of 4-chloro-2-[[[2-[(2-hydroxy-2-methylpropyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
4-chloro-2-[[[2-[(2-hydroxy-2-methylpropyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol has a molecular weight of 404.90 g/mol, XLogP of 3.56, 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-[(2-hydroxy-2-methylpropyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol is sourced from PubChem (CID 71579247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).