4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol

C19H25ClN6O2 — CID 71579160

IUPAC4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
SMILESCC[C@H](CO)Nc1nc(NCc2cc(Cl)ccc2O)c2ncn(C(C)C)c2n1
InChIInChI=1S/C19H25ClN6O2/c1-4-14(9-27)23-19-24-17(16-18(25-19)26(10-22-16)11(2)3)21-8-12-7-13(20)5-6-15(12)28/h5-7,10-11,14,27-28H,4,8-9H2,1-3H3,(H2,21,23,24,25)/t14-/m1/s1
InChIKeyVBYLRWCIAPQRFW-CQSZACIVSA-N
MW404.90 g/mol
LogP3.56
Rot. Bonds8

About 4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol

4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol (PubChem CID 71579160) has the molecular formula C19H25ClN6O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is 4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
PubChem CID71579160
Molecular FormulaC19H25ClN6O2
Molecular Weight404.90 g/mol
Exact Mass404.17
IUPAC Name4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
SMILESCC[C@H](CO)Nc1nc(NCc2cc(Cl)ccc2O)c2ncn(C(C)C)c2n1
InChIInChI=1S/C19H25ClN6O2/c1-4-14(9-27)23-19-24-17(16-18(25-19)26(10-22-16)11(2)3)21-8-12-7-13(20)5-6-15(12)28/h5-7,10-11,14,27-28H,4,8-9H2,1-3H3,(H2,21,23,24,25)/t14-/m1/s1
InChIKeyVBYLRWCIAPQRFW-CQSZACIVSA-N
XLogP3.56
TPSA108.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
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'}

Analyze 4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol with MolForge

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Related Compounds

Olomoucine Ii
CID 5494414
3-[({2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-(propan-2-yl)-9H-purin-6-yl}amino)methyl]phenol
CID 10339994
2-(6-morpholino-9H-purin-2-yl)phenol
CID 135955185
2-[({2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-(propan-2-yl)-9H-purin-6-yl}amino)methyl]phenol
CID 10362606
4-chloro-2-(1-{[1-(prop-2-en-1-yl)-1H-benzimidazol-2-yl]amino}ethyl)phenol
CID 2947885
6-(2-Hydroxybenzylamino)-2-(3-hydroxypropylamino)-9-isopropylpurine
CID 4155347
2-(Hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 13506406
N-[(5-Chloro-2-methoxyphenyl)methyl]adenosine
CID 13506474
(2R,3R,4S)-2-(2-chloro-6-(5-chloro-2-methoxybenzylamino)-9H-purin-9-yl)tetrahydrothiophene-3,4-diol
CID 16735505
3-{[2-(1-Hydroxymethyl-propylamino)-9-isopropyl-9H-purin-6-ylamino]-methyl}-phenol
CID 44340102
2-[[[2-[(4-Aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-4-chlorophenol
CID 49838820
4-Chloro-2-[[[2-[(2-hydroxy-2-methylpropyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
CID 71579247

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol (CID 71579160) is 4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol is CC[C@H](CO)Nc1nc(NCc2cc(Cl)ccc2O)c2ncn(C(C)C)c2n1.
What is the InChIKey of 4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The InChIKey is VBYLRWCIAPQRFW-CQSZACIVSA-N. The full InChI is InChI=1S/C19H25ClN6O2/c1-4-14(9-27)23-19-24-17(16-18(25-19)26(10-22-16)11(2)3)21-8-12-7-13(20)5-6-15(12)28/h5-7,10-11,14,27-28H,4,8-9H2,1-3H3,(H2,21,23,24,25)/t14-/m1/s1.
What are the key properties of 4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol has a molecular weight of 404.90 g/mol, XLogP of 3.56, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol is sourced from PubChem (CID 71579160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).