1-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol

C24H27N7O3 — CID 66600184

IUPAC1-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol
SMILESCOc1ccc(Nc2ncc(C(C)O)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cn1
InChIInChI=1S/C24H27N7O3/c1-14(32)16-10-18(23(26-11-16)30-17-7-8-19(33-3)25-12-17)21-22-24(29-15(2)28-21)31(13-27-22)20-6-4-5-9-34-20/h7-8,10-14,20,32H,4-6,9H2,1-3H3,(H,26,30)
InChIKeyOEYKZEAXYCGBOE-UHFFFAOYSA-N
MW461.53 g/mol
LogP4.10
Rot. Bonds6

About 1-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol

1-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol (PubChem CID 66600184) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 1-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol.

Molecular Properties

Compound Name1-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol
PubChem CID66600184
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name1-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol
SMILESCOc1ccc(Nc2ncc(C(C)O)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cn1
InChIInChI=1S/C24H27N7O3/c1-14(32)16-10-18(23(26-11-16)30-17-7-8-19(33-3)25-12-17)21-22-24(29-15(2)28-21)31(13-27-22)20-6-4-5-9-34-20/h7-8,10-14,20,32H,4-6,9H2,1-3H3,(H,26,30)
InChIKeyOEYKZEAXYCGBOE-UHFFFAOYSA-N
XLogP4.10
TPSA120.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol?
The IUPAC name of 1-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol (CID 66600184) is 1-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol.
What is the SMILES notation for 1-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol?
The canonical SMILES for 1-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol is COc1ccc(Nc2ncc(C(C)O)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cn1.
What is the InChIKey of 1-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol?
The InChIKey is OEYKZEAXYCGBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-14(32)16-10-18(23(26-11-16)30-17-7-8-19(33-3)25-12-17)21-22-24(29-15(2)28-21)31(13-27-22)20-6-4-5-9-34-20/h7-8,10-14,20,32H,4-6,9H2,1-3H3,(H,26,30).
What are the key properties of 1-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol?
1-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol has a molecular weight of 461.53 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol is sourced from PubChem (CID 66600184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).