3-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenol

C26H29N7O2 — CID 25073081

IUPAC3-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5cccnc5)CC4)c3n2)c1
InChIInChI=1S/C26H29N7O2/c34-22-5-1-4-20(15-22)24-29-25(32-11-13-35-14-12-32)23-26(30-24)33(18-28-23)21-6-9-31(10-7-21)17-19-3-2-8-27-16-19/h1-5,8,15-16,18,21,34H,6-7,9-14,17H2
InChIKeyWUPWZRMJIIYLMA-UHFFFAOYSA-N
MW471.57 g/mol
LogP3.27
Rot. Bonds5

About 3-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenol

3-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenol (PubChem CID 25073081) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 3-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenol.

Molecular Properties

Compound Name3-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenol
PubChem CID25073081
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Name3-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5cccnc5)CC4)c3n2)c1
InChIInChI=1S/C26H29N7O2/c34-22-5-1-4-20(15-22)24-29-25(32-11-13-35-14-12-32)23-26(30-24)33(18-28-23)21-6-9-31(10-7-21)17-19-3-2-8-27-16-19/h1-5,8,15-16,18,21,34H,6-7,9-14,17H2
InChIKeyWUPWZRMJIIYLMA-UHFFFAOYSA-N
XLogP3.27
TPSA92.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenol?
The IUPAC name of 3-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenol (CID 25073081) is 3-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenol.
What is the SMILES notation for 3-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenol?
The canonical SMILES for 3-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenol is Oc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5cccnc5)CC4)c3n2)c1.
What is the InChIKey of 3-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenol?
The InChIKey is WUPWZRMJIIYLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c34-22-5-1-4-20(15-22)24-29-25(32-11-13-35-14-12-32)23-26(30-24)33(18-28-23)21-6-9-31(10-7-21)17-19-3-2-8-27-16-19/h1-5,8,15-16,18,21,34H,6-7,9-14,17H2.
What are the key properties of 3-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenol?
3-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenol has a molecular weight of 471.57 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenol is sourced from PubChem (CID 25073081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).