(1S,2R,3R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexane-1,2-diol

C26H31N7O2 — CID 46912952

IUPAC(1S,2R,3R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexane-1,2-diol
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@@H]3CCC[C@H](O)[C@@H]3O)nc21
InChIInChI=1S/C26H31N7O2/c1-16(2)33-15-29-22-24(28-14-17-9-11-18(12-10-17)19-6-3-4-13-27-19)31-26(32-25(22)33)30-20-7-5-8-21(34)23(20)35/h3-4,6,9-13,15-16,20-21,23,34-35H,5,7-8,14H2,1-2H3,(H2,28,30,31,32)/t20-,21+,23-/m1/s1
InChIKeyUVOREYMEAFPJPX-FUPPJEDESA-N
MW473.58 g/mol
LogP3.77
Rot. Bonds7

About (1S,2R,3R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexane-1,2-diol

(1S,2R,3R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexane-1,2-diol (PubChem CID 46912952) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is (1S,2R,3R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexane-1,2-diol
PubChem CID46912952
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name(1S,2R,3R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexane-1,2-diol
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@@H]3CCC[C@H](O)[C@@H]3O)nc21
InChIInChI=1S/C26H31N7O2/c1-16(2)33-15-29-22-24(28-14-17-9-11-18(12-10-17)19-6-3-4-13-27-19)31-26(32-25(22)33)30-20-7-5-8-21(34)23(20)35/h3-4,6,9-13,15-16,20-21,23,34-35H,5,7-8,14H2,1-2H3,(H2,28,30,31,32)/t20-,21+,23-/m1/s1
InChIKeyUVOREYMEAFPJPX-FUPPJEDESA-N
XLogP3.77
TPSA121.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexane-1,2-diol?
The IUPAC name of (1S,2R,3R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexane-1,2-diol (CID 46912952) is (1S,2R,3R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexane-1,2-diol.
What is the SMILES notation for (1S,2R,3R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexane-1,2-diol?
The canonical SMILES for (1S,2R,3R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexane-1,2-diol is CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@@H]3CCC[C@H](O)[C@@H]3O)nc21.
What is the InChIKey of (1S,2R,3R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexane-1,2-diol?
The InChIKey is UVOREYMEAFPJPX-FUPPJEDESA-N. The full InChI is InChI=1S/C26H31N7O2/c1-16(2)33-15-29-22-24(28-14-17-9-11-18(12-10-17)19-6-3-4-13-27-19)31-26(32-25(22)33)30-20-7-5-8-21(34)23(20)35/h3-4,6,9-13,15-16,20-21,23,34-35H,5,7-8,14H2,1-2H3,(H2,28,30,31,32)/t20-,21+,23-/m1/s1.
What are the key properties of (1S,2R,3R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexane-1,2-diol?
(1S,2R,3R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexane-1,2-diol has a molecular weight of 473.58 g/mol, XLogP of 3.77, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexane-1,2-diol is sourced from PubChem (CID 46912952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).