4-chloro-2-[[[2-[[(3R)-2-hydroxypentan-3-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol

C20H27ClN6O2 — CID 71579248

IUPAC4-chloro-2-[[[2-[[(3R)-2-hydroxypentan-3-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
SMILESCC[C@@H](Nc1nc(NCc2cc(Cl)ccc2O)c2ncn(C(C)C)c2n1)C(C)O
InChIInChI=1S/C20H27ClN6O2/c1-5-15(12(4)28)24-20-25-18(17-19(26-20)27(10-23-17)11(2)3)22-9-13-8-14(21)6-7-16(13)29/h6-8,10-12,15,28-29H,5,9H2,1-4H3,(H2,22,24,25,26)/t12?,15-/m1/s1
InChIKeyFKSQALHWIWYQJQ-WPZCJLIBSA-N
MW418.93 g/mol
LogP3.95
Rot. Bonds8

About 4-chloro-2-[[[2-[[(3R)-2-hydroxypentan-3-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol

4-chloro-2-[[[2-[[(3R)-2-hydroxypentan-3-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol (PubChem CID 71579248) has the molecular formula C20H27ClN6O2 and a molecular weight of 418.93 g/mol. Its IUPAC name is 4-chloro-2-[[[2-[[(3R)-2-hydroxypentan-3-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[[2-[[(3R)-2-hydroxypentan-3-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
PubChem CID71579248
Molecular FormulaC20H27ClN6O2
Molecular Weight418.93 g/mol
Exact Mass418.19
IUPAC Name4-chloro-2-[[[2-[[(3R)-2-hydroxypentan-3-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
SMILESCC[C@@H](Nc1nc(NCc2cc(Cl)ccc2O)c2ncn(C(C)C)c2n1)C(C)O
InChIInChI=1S/C20H27ClN6O2/c1-5-15(12(4)28)24-20-25-18(17-19(26-20)27(10-23-17)11(2)3)22-9-13-8-14(21)6-7-16(13)29/h6-8,10-12,15,28-29H,5,9H2,1-4H3,(H2,22,24,25,26)/t12?,15-/m1/s1
InChIKeyFKSQALHWIWYQJQ-WPZCJLIBSA-N
XLogP3.95
TPSA108.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
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'}

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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-[({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
4-[6-(Cyclopentylamino)-9-methylpurin-8-yl]phenol
CID 135438480

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[[2-[[(3R)-2-hydroxypentan-3-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[[2-[[(3R)-2-hydroxypentan-3-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol (CID 71579248) is 4-chloro-2-[[[2-[[(3R)-2-hydroxypentan-3-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[[2-[[(3R)-2-hydroxypentan-3-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[[2-[[(3R)-2-hydroxypentan-3-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol is CC[C@@H](Nc1nc(NCc2cc(Cl)ccc2O)c2ncn(C(C)C)c2n1)C(C)O.
What is the InChIKey of 4-chloro-2-[[[2-[[(3R)-2-hydroxypentan-3-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The InChIKey is FKSQALHWIWYQJQ-WPZCJLIBSA-N. The full InChI is InChI=1S/C20H27ClN6O2/c1-5-15(12(4)28)24-20-25-18(17-19(26-20)27(10-23-17)11(2)3)22-9-13-8-14(21)6-7-16(13)29/h6-8,10-12,15,28-29H,5,9H2,1-4H3,(H2,22,24,25,26)/t12?,15-/m1/s1.
What are the key properties of 4-chloro-2-[[[2-[[(3R)-2-hydroxypentan-3-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
4-chloro-2-[[[2-[[(3R)-2-hydroxypentan-3-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol has a molecular weight of 418.93 g/mol, XLogP of 3.95, 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-[[(3R)-2-hydroxypentan-3-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol is sourced from PubChem (CID 71579248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).