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

C30H36N8O3 — CID 25073388

IUPAC3-[6-morpholin-4-yl-9-[1-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperidin-4-yl]purin-2-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(N6CCOCC6)nc5)CC4)c3n2)c1
InChIInChI=1S/C30H36N8O3/c39-25-3-1-2-23(18-25)28-33-29(37-12-16-41-17-13-37)27-30(34-28)38(21-32-27)24-6-8-35(9-7-24)20-22-4-5-26(31-19-22)36-10-14-40-15-11-36/h1-5,18-19,21,24,39H,6-17,20H2
InChIKeyAVZGSICCQIZYHF-UHFFFAOYSA-N
MW556.67 g/mol
LogP3.10
Rot. Bonds6

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

3-[6-morpholin-4-yl-9-[1-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperidin-4-yl]purin-2-yl]phenol (PubChem CID 25073388) has the molecular formula C30H36N8O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is 3-[6-morpholin-4-yl-9-[1-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperidin-4-yl]purin-2-yl]phenol.

Molecular Properties

Compound Name3-[6-morpholin-4-yl-9-[1-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperidin-4-yl]purin-2-yl]phenol
PubChem CID25073388
Molecular FormulaC30H36N8O3
Molecular Weight556.67 g/mol
Exact Mass556.29
IUPAC Name3-[6-morpholin-4-yl-9-[1-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperidin-4-yl]purin-2-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(N6CCOCC6)nc5)CC4)c3n2)c1
InChIInChI=1S/C30H36N8O3/c39-25-3-1-2-23(18-25)28-33-29(37-12-16-41-17-13-37)27-30(34-28)38(21-32-27)24-6-8-35(9-7-24)20-22-4-5-26(31-19-22)36-10-14-40-15-11-36/h1-5,18-19,21,24,39H,6-17,20H2
InChIKeyAVZGSICCQIZYHF-UHFFFAOYSA-N
XLogP3.10
TPSA104.90 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[6-morpholin-4-yl-9-[1-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperidin-4-yl]purin-2-yl]phenol?
The IUPAC name of 3-[6-morpholin-4-yl-9-[1-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperidin-4-yl]purin-2-yl]phenol (CID 25073388) is 3-[6-morpholin-4-yl-9-[1-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperidin-4-yl]purin-2-yl]phenol.
What is the SMILES notation for 3-[6-morpholin-4-yl-9-[1-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperidin-4-yl]purin-2-yl]phenol?
The canonical SMILES for 3-[6-morpholin-4-yl-9-[1-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperidin-4-yl]purin-2-yl]phenol is Oc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(N6CCOCC6)nc5)CC4)c3n2)c1.
What is the InChIKey of 3-[6-morpholin-4-yl-9-[1-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperidin-4-yl]purin-2-yl]phenol?
The InChIKey is AVZGSICCQIZYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O3/c39-25-3-1-2-23(18-25)28-33-29(37-12-16-41-17-13-37)27-30(34-28)38(21-32-27)24-6-8-35(9-7-24)20-22-4-5-26(31-19-22)36-10-14-40-15-11-36/h1-5,18-19,21,24,39H,6-17,20H2.
What are the key properties of 3-[6-morpholin-4-yl-9-[1-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperidin-4-yl]purin-2-yl]phenol?
3-[6-morpholin-4-yl-9-[1-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperidin-4-yl]purin-2-yl]phenol has a molecular weight of 556.67 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-morpholin-4-yl-9-[1-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperidin-4-yl]purin-2-yl]phenol is sourced from PubChem (CID 25073388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).