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

C10H14ClN5O — CID 104697768

IUPAC2-[(2-chloro-7H-purin-6-yl)amino]-3-methylbutan-1-ol
SMILESCC(C)C(CO)Nc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C10H14ClN5O/c1-5(2)6(3-17)14-9-7-8(13-4-12-7)15-10(11)16-9/h4-6,17H,3H2,1-2H3,(H2,12,13,14,15,16)
InChIKeyZJSJBKBWUNQSOF-UHFFFAOYSA-N
MW255.71 g/mol
LogP1.44
Rot. Bonds4

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

2-[(2-chloro-7H-purin-6-yl)amino]-3-methylbutan-1-ol (PubChem CID 104697768) has the molecular formula C10H14ClN5O and a molecular weight of 255.71 g/mol. Its IUPAC name is 2-[(2-chloro-7H-purin-6-yl)amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[(2-chloro-7H-purin-6-yl)amino]-3-methylbutan-1-ol
PubChem CID104697768
Molecular FormulaC10H14ClN5O
Molecular Weight255.71 g/mol
Exact Mass255.09
IUPAC Name2-[(2-chloro-7H-purin-6-yl)amino]-3-methylbutan-1-ol
SMILESCC(C)C(CO)Nc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C10H14ClN5O/c1-5(2)6(3-17)14-9-7-8(13-4-12-7)15-10(11)16-9/h4-6,17H,3H2,1-2H3,(H2,12,13,14,15,16)
InChIKeyZJSJBKBWUNQSOF-UHFFFAOYSA-N
XLogP1.44
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.71
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(2-chloro-7H-purin-6-yl)amino]-3-methylbutan-1-ol with MolForge

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Related Compounds

2-[[2-(ethylamino)-7H-purin-6-yl]amino]-3-methylbutan-1-ol
CID 114785590
(2S)-2-[[2-(ethylamino)-7H-purin-6-yl]amino]-3-methylbutan-1-ol
CID 114986392
2-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide
CID 104697583
5-[(2-chloro-7H-purin-6-yl)amino]-2-methylpentan-1-ol
CID 114152174
3-N-(2-chloro-7H-purin-6-yl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 104697610
2-N-(2-chloro-7H-purin-6-yl)-1-N,1-N-diethylpropane-1,2-diamine
CID 104697639
(2R,3R)-2-[(2-chloro-7H-purin-6-yl)amino]-3-methylpentanoic acid
CID 97266253
(2S)-2-[(2-chloro-7H-purin-6-yl)amino]-3-phenylpropan-1-ol
CID 56622135
3-[(2-chloro-7H-purin-6-yl)amino]-4-methoxybutan-1-ol
CID 114152161
2-chloro-N-[1-(4-fluorophenyl)ethyl]-7H-purin-6-amine
CID 104697597
6-N-[(3R)-2-methylpentan-3-yl]-7H-purine-2,6-diamine
CID 67950737
6-N-[(3S)-2-methylpentan-3-yl]-7H-purine-2,6-diamine
CID 67950738

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-7H-purin-6-yl)amino]-3-methylbutan-1-ol?
The IUPAC name of 2-[(2-chloro-7H-purin-6-yl)amino]-3-methylbutan-1-ol (CID 104697768) is 2-[(2-chloro-7H-purin-6-yl)amino]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[(2-chloro-7H-purin-6-yl)amino]-3-methylbutan-1-ol?
The canonical SMILES for 2-[(2-chloro-7H-purin-6-yl)amino]-3-methylbutan-1-ol is CC(C)C(CO)Nc1nc(Cl)nc2nc[nH]c12.
What is the InChIKey of 2-[(2-chloro-7H-purin-6-yl)amino]-3-methylbutan-1-ol?
The InChIKey is ZJSJBKBWUNQSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN5O/c1-5(2)6(3-17)14-9-7-8(13-4-12-7)15-10(11)16-9/h4-6,17H,3H2,1-2H3,(H2,12,13,14,15,16).
What are the key properties of 2-[(2-chloro-7H-purin-6-yl)amino]-3-methylbutan-1-ol?
2-[(2-chloro-7H-purin-6-yl)amino]-3-methylbutan-1-ol has a molecular weight of 255.71 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-7H-purin-6-yl)amino]-3-methylbutan-1-ol is sourced from PubChem (CID 104697768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).