(2S)-2-[(2-chloro-7H-purin-6-yl)amino]-3-phenylpropan-1-ol

C14H14ClN5O — CID 56622135

IUPAC(2S)-2-[(2-chloro-7H-purin-6-yl)amino]-3-phenylpropan-1-ol
SMILESOC[C@H](Cc1ccccc1)Nc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C14H14ClN5O/c15-14-19-12-11(16-8-17-12)13(20-14)18-10(7-21)6-9-4-2-1-3-5-9/h1-5,8,10,21H,6-7H2,(H2,16,17,18,19,20)/t10-/m0/s1
InChIKeyFXLWMSDGCBLBNF-JTQLQIEISA-N
MW303.75 g/mol
LogP2.02
Rot. Bonds5

About (2S)-2-[(2-chloro-7H-purin-6-yl)amino]-3-phenylpropan-1-ol

(2S)-2-[(2-chloro-7H-purin-6-yl)amino]-3-phenylpropan-1-ol (PubChem CID 56622135) has the molecular formula C14H14ClN5O and a molecular weight of 303.75 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-7H-purin-6-yl)amino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-7H-purin-6-yl)amino]-3-phenylpropan-1-ol
PubChem CID56622135
Molecular FormulaC14H14ClN5O
Molecular Weight303.75 g/mol
Exact Mass303.09
IUPAC Name(2S)-2-[(2-chloro-7H-purin-6-yl)amino]-3-phenylpropan-1-ol
SMILESOC[C@H](Cc1ccccc1)Nc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C14H14ClN5O/c15-14-19-12-11(16-8-17-12)13(20-14)18-10(7-21)6-9-4-2-1-3-5-9/h1-5,8,10,21H,6-7H2,(H2,16,17,18,19,20)/t10-/m0/s1
InChIKeyFXLWMSDGCBLBNF-JTQLQIEISA-N
XLogP2.02
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-amino-7H-purin-6-yl)amino]-3-phenylpropan-1-ol
CID 115669387
2-[(2-chloro-7H-purin-6-yl)amino]-3-methylbutan-1-ol
CID 104697768
3-[(2-chloro-7H-purin-6-yl)amino]-4-methoxybutan-1-ol
CID 114152161
2-[(2-chloro-7H-purin-6-yl)amino]-1-phenylethanol
CID 104697491
2-[(7-benzyl-8-tert-butyl-2-chloropurin-6-yl)amino]-3-phenylpropan-1-ol
CID 87939775
2-[(3-chloro-2-pyridinyl)amino]-3-phenylpropan-1-ol
CID 63261066
4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136975643
(2R,3R)-2-[(2-chloro-7H-purin-6-yl)amino]-3-methylpentanoic acid
CID 97266253
2-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide
CID 104697583
N-(4-benzylpiperidin-1-yl)-2-chloro-7H-purin-6-amine
CID 87659973
5-[(2-chloro-7H-purin-6-yl)amino]-2-methylpentan-1-ol
CID 114152174
2-chloro-N-[1-(4-fluorophenyl)ethyl]-7H-purin-6-amine
CID 104697597

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-7H-purin-6-yl)amino]-3-phenylpropan-1-ol?
The IUPAC name of (2S)-2-[(2-chloro-7H-purin-6-yl)amino]-3-phenylpropan-1-ol (CID 56622135) is (2S)-2-[(2-chloro-7H-purin-6-yl)amino]-3-phenylpropan-1-ol.
What is the SMILES notation for (2S)-2-[(2-chloro-7H-purin-6-yl)amino]-3-phenylpropan-1-ol?
The canonical SMILES for (2S)-2-[(2-chloro-7H-purin-6-yl)amino]-3-phenylpropan-1-ol is OC[C@H](Cc1ccccc1)Nc1nc(Cl)nc2nc[nH]c12.
What is the InChIKey of (2S)-2-[(2-chloro-7H-purin-6-yl)amino]-3-phenylpropan-1-ol?
The InChIKey is FXLWMSDGCBLBNF-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14ClN5O/c15-14-19-12-11(16-8-17-12)13(20-14)18-10(7-21)6-9-4-2-1-3-5-9/h1-5,8,10,21H,6-7H2,(H2,16,17,18,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-7H-purin-6-yl)amino]-3-phenylpropan-1-ol?
(2S)-2-[(2-chloro-7H-purin-6-yl)amino]-3-phenylpropan-1-ol has a molecular weight of 303.75 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-7H-purin-6-yl)amino]-3-phenylpropan-1-ol is sourced from PubChem (CID 56622135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).