3-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol

C20H28N6O2 — CID 10339994

IUPAC3-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
SMILESCC(C)C(CO)Nc1nc(NCc2cccc(O)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C20H28N6O2/c1-12(2)16(10-27)23-20-24-18(21-9-14-6-5-7-15(28)8-14)17-19(25-20)26(11-22-17)13(3)4/h5-8,11-13,16,27-28H,9-10H2,1-4H3,(H2,21,23,24,25)
InChIKeyTUSYHQBFGFIWOG-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.15
Rot. Bonds8

About 3-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol

3-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol (PubChem CID 10339994) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol.

Molecular Properties

Compound Name3-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
PubChem CID10339994
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name3-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
SMILESCC(C)C(CO)Nc1nc(NCc2cccc(O)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C20H28N6O2/c1-12(2)16(10-27)23-20-24-18(21-9-14-6-5-7-15(28)8-14)17-19(25-20)26(11-22-17)13(3)4/h5-8,11-13,16,27-28H,9-10H2,1-4H3,(H2,21,23,24,25)
InChIKeyTUSYHQBFGFIWOG-UHFFFAOYSA-N
XLogP3.15
TPSA108.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol with MolForge

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Related Compounds

CID 160355
CID 160355
CID 4592
CID 4592
CID 5097
CID 5097
CID 9934643
CID 9934643
CID 5494414
CID 5494414
CID 2422
CID 2422
CID 10474479
CID 10474479
CID 6610355
CID 6610355
CID 6538920
CID 6538920
CID 6538923
CID 6538923
CID 6538924
CID 6538924
CID 6538925
CID 6538925

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The IUPAC name of 3-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol (CID 10339994) is 3-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol.
What is the SMILES notation for 3-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The canonical SMILES for 3-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol is CC(C)C(CO)Nc1nc(NCc2cccc(O)c2)c2ncn(C(C)C)c2n1.
What is the InChIKey of 3-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The InChIKey is TUSYHQBFGFIWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-12(2)16(10-27)23-20-24-18(21-9-14-6-5-7-15(28)8-14)17-19(25-20)26(11-22-17)13(3)4/h5-8,11-13,16,27-28H,9-10H2,1-4H3,(H2,21,23,24,25).
What are the key properties of 3-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
3-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol has a molecular weight of 384.48 g/mol, XLogP of 3.15, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol is sourced from PubChem (CID 10339994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).