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

C26H28ClN7O2 — CID 25073083

IUPAC3-[9-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(Cl)nc5)CC4)c3n2)c1
InChIInChI=1S/C26H28ClN7O2/c27-22-5-4-18(15-28-22)16-32-8-6-20(7-9-32)34-17-29-23-25(33-10-12-36-13-11-33)30-24(31-26(23)34)19-2-1-3-21(35)14-19/h1-5,14-15,17,20,35H,6-13,16H2
InChIKeyWAZJWPBHMSRCFD-UHFFFAOYSA-N
MW506.01 g/mol
LogP3.92
Rot. Bonds5

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

3-[9-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol (PubChem CID 25073083) has the molecular formula C26H28ClN7O2 and a molecular weight of 506.01 g/mol. Its IUPAC name is 3-[9-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol.

Molecular Properties

Compound Name3-[9-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol
PubChem CID25073083
Molecular FormulaC26H28ClN7O2
Molecular Weight506.01 g/mol
Exact Mass505.20
IUPAC Name3-[9-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(Cl)nc5)CC4)c3n2)c1
InChIInChI=1S/C26H28ClN7O2/c27-22-5-4-18(15-28-22)16-32-8-6-20(7-9-32)34-17-29-23-25(33-10-12-36-13-11-33)30-24(31-26(23)34)19-2-1-3-21(35)14-19/h1-5,14-15,17,20,35H,6-13,16H2
InChIKeyWAZJWPBHMSRCFD-UHFFFAOYSA-N
XLogP3.92
TPSA92.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.01
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol?
The IUPAC name of 3-[9-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol (CID 25073083) is 3-[9-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol.
What is the SMILES notation for 3-[9-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol?
The canonical SMILES for 3-[9-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol is Oc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(Cl)nc5)CC4)c3n2)c1.
What is the InChIKey of 3-[9-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol?
The InChIKey is WAZJWPBHMSRCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O2/c27-22-5-4-18(15-28-22)16-32-8-6-20(7-9-32)34-17-29-23-25(33-10-12-36-13-11-33)30-24(31-26(23)34)19-2-1-3-21(35)14-19/h1-5,14-15,17,20,35H,6-13,16H2.
What are the key properties of 3-[9-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol?
3-[9-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol has a molecular weight of 506.01 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol is sourced from PubChem (CID 25073083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).