4-[2-[[2-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]cyclobutyl]butane-1,2-diol

C21H23ClF3N5O2 — CID 118558714

IUPAC4-[2-[[2-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]cyclobutyl]butane-1,2-diol
SMILESOCC(O)CCC1CCC1Nc1nc(Cl)nc2ncn(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C21H23ClF3N5O2/c22-20-28-18-17(19(29-20)27-16-8-4-13(16)3-7-15(32)10-31)30(11-26-18)9-12-1-5-14(6-2-12)21(23,24)25/h1-2,5-6,11,13,15-16,31-32H,3-4,7-10H2,(H,27,28,29)
InChIKeyAKWBFBJOOZNDNC-UHFFFAOYSA-N
MW469.90 g/mol
LogP3.87
Rot. Bonds8

About 4-[2-[[2-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]cyclobutyl]butane-1,2-diol

4-[2-[[2-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]cyclobutyl]butane-1,2-diol (PubChem CID 118558714) has the molecular formula C21H23ClF3N5O2 and a molecular weight of 469.90 g/mol. Its IUPAC name is 4-[2-[[2-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]cyclobutyl]butane-1,2-diol.

Molecular Properties

Compound Name4-[2-[[2-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]cyclobutyl]butane-1,2-diol
PubChem CID118558714
Molecular FormulaC21H23ClF3N5O2
Molecular Weight469.90 g/mol
Exact Mass469.15
IUPAC Name4-[2-[[2-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]cyclobutyl]butane-1,2-diol
SMILESOCC(O)CCC1CCC1Nc1nc(Cl)nc2ncn(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C21H23ClF3N5O2/c22-20-28-18-17(19(29-20)27-16-8-4-13(16)3-7-15(32)10-31)30(11-26-18)9-12-1-5-14(6-2-12)21(23,24)25/h1-2,5-6,11,13,15-16,31-32H,3-4,7-10H2,(H,27,28,29)
InChIKeyAKWBFBJOOZNDNC-UHFFFAOYSA-N
XLogP3.87
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[2-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]cyclobutyl]butane-1,2-diol with MolForge

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Related Compounds

2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 118558594
2-chloro-N-[1-(3-methylcyclobutyl)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 90318654
2-chloro-7-[(4-chlorophenyl)methyl]-N-(1-cyclopropylethyl)purin-6-amine
CID 154076062
2-chloro-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117084564
2-chloro-7-[2-(4-chlorophenyl)ethyl]-N-(2-cyclopropylethyl)purin-6-amine
CID 90318644
7-benzyl-2-chloro-N-(4-chlorophenyl)purin-6-amine
CID 59322263
2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117088689
N-cyclopropyl-2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117079689
2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
CID 117081150
4-[[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol
CID 117092399
7-bromo-N-[(1R)-1-cyclobutylethyl]-6-isocyano-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-4-amine
CID 123962738
4-[2-[[2-[(4-hydroxycyclohexyl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117084997

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]cyclobutyl]butane-1,2-diol?
The IUPAC name of 4-[2-[[2-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]cyclobutyl]butane-1,2-diol (CID 118558714) is 4-[2-[[2-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]cyclobutyl]butane-1,2-diol.
What is the SMILES notation for 4-[2-[[2-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]cyclobutyl]butane-1,2-diol?
The canonical SMILES for 4-[2-[[2-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]cyclobutyl]butane-1,2-diol is OCC(O)CCC1CCC1Nc1nc(Cl)nc2ncn(Cc3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of 4-[2-[[2-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]cyclobutyl]butane-1,2-diol?
The InChIKey is AKWBFBJOOZNDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N5O2/c22-20-28-18-17(19(29-20)27-16-8-4-13(16)3-7-15(32)10-31)30(11-26-18)9-12-1-5-14(6-2-12)21(23,24)25/h1-2,5-6,11,13,15-16,31-32H,3-4,7-10H2,(H,27,28,29).
What are the key properties of 4-[2-[[2-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]cyclobutyl]butane-1,2-diol?
4-[2-[[2-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]cyclobutyl]butane-1,2-diol has a molecular weight of 469.90 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]cyclobutyl]butane-1,2-diol is sourced from PubChem (CID 118558714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).