5-[9-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol

C26H28ClN7O2 — CID 25071206

IUPAC5-[9-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol
SMILESOc1cncc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(Cl)cc5)CC4)c3n2)c1
InChIInChI=1S/C26H28ClN7O2/c27-20-3-1-18(2-4-20)16-32-7-5-21(6-8-32)34-17-29-23-25(33-9-11-36-12-10-33)30-24(31-26(23)34)19-13-22(35)15-28-14-19/h1-4,13-15,17,21,35H,5-12,16H2
InChIKeyGSFVUGVRHJRWKP-UHFFFAOYSA-N
MW506.01 g/mol
LogP3.92
Rot. Bonds5

About 5-[9-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol

5-[9-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol (PubChem CID 25071206) has the molecular formula C26H28ClN7O2 and a molecular weight of 506.01 g/mol. Its IUPAC name is 5-[9-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol.

Molecular Properties

Compound Name5-[9-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol
PubChem CID25071206
Molecular FormulaC26H28ClN7O2
Molecular Weight506.01 g/mol
Exact Mass505.20
IUPAC Name5-[9-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol
SMILESOc1cncc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(Cl)cc5)CC4)c3n2)c1
InChIInChI=1S/C26H28ClN7O2/c27-20-3-1-18(2-4-20)16-32-7-5-21(6-8-32)34-17-29-23-25(33-9-11-36-12-10-33)30-24(31-26(23)34)19-13-22(35)15-28-14-19/h1-4,13-15,17,21,35H,5-12,16H2
InChIKeyGSFVUGVRHJRWKP-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

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Frequently Asked Questions

What is the IUPAC name of 5-[9-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol?
The IUPAC name of 5-[9-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol (CID 25071206) is 5-[9-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol.
What is the SMILES notation for 5-[9-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol?
The canonical SMILES for 5-[9-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol is Oc1cncc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(Cl)cc5)CC4)c3n2)c1.
What is the InChIKey of 5-[9-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol?
The InChIKey is GSFVUGVRHJRWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O2/c27-20-3-1-18(2-4-20)16-32-7-5-21(6-8-32)34-17-29-23-25(33-9-11-36-12-10-33)30-24(31-26(23)34)19-13-22(35)15-28-14-19/h1-4,13-15,17,21,35H,5-12,16H2.
What are the key properties of 5-[9-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol?
5-[9-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol 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 5-[9-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]pyridin-3-ol is sourced from PubChem (CID 25071206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).