1-[9-ethyl-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpurin-8-yl]cyclobutan-1-ol

C25H29N7O2 — CID 168921626

IUPAC1-[9-ethyl-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpurin-8-yl]cyclobutan-1-ol
SMILESCCn1c(C2(O)CCC2)nc2c(N3CCOCC3)nc(-c3cccc(-c4ccn(C)n4)c3)nc21
InChIInChI=1S/C25H29N7O2/c1-3-32-23-20(26-24(32)25(33)9-5-10-25)22(31-12-14-34-15-13-31)27-21(28-23)18-7-4-6-17(16-18)19-8-11-30(2)29-19/h4,6-8,11,16,33H,3,5,9-10,12-15H2,1-2H3
InChIKeyRJZYFIDLQKGUHD-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.12
Rot. Bonds5

About 1-[9-ethyl-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpurin-8-yl]cyclobutan-1-ol

1-[9-ethyl-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpurin-8-yl]cyclobutan-1-ol (PubChem CID 168921626) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-[9-ethyl-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpurin-8-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[9-ethyl-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpurin-8-yl]cyclobutan-1-ol
PubChem CID168921626
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name1-[9-ethyl-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpurin-8-yl]cyclobutan-1-ol
SMILESCCn1c(C2(O)CCC2)nc2c(N3CCOCC3)nc(-c3cccc(-c4ccn(C)n4)c3)nc21
InChIInChI=1S/C25H29N7O2/c1-3-32-23-20(26-24(32)25(33)9-5-10-25)22(31-12-14-34-15-13-31)27-21(28-23)18-7-4-6-17(16-18)19-8-11-30(2)29-19/h4,6-8,11,16,33H,3,5,9-10,12-15H2,1-2H3
InChIKeyRJZYFIDLQKGUHD-UHFFFAOYSA-N
XLogP3.12
TPSA94.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[9-ethyl-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpurin-8-yl]cyclobutan-1-ol?
The IUPAC name of 1-[9-ethyl-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpurin-8-yl]cyclobutan-1-ol (CID 168921626) is 1-[9-ethyl-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpurin-8-yl]cyclobutan-1-ol.
What is the SMILES notation for 1-[9-ethyl-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpurin-8-yl]cyclobutan-1-ol?
The canonical SMILES for 1-[9-ethyl-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpurin-8-yl]cyclobutan-1-ol is CCn1c(C2(O)CCC2)nc2c(N3CCOCC3)nc(-c3cccc(-c4ccn(C)n4)c3)nc21.
What is the InChIKey of 1-[9-ethyl-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpurin-8-yl]cyclobutan-1-ol?
The InChIKey is RJZYFIDLQKGUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-3-32-23-20(26-24(32)25(33)9-5-10-25)22(31-12-14-34-15-13-31)27-21(28-23)18-7-4-6-17(16-18)19-8-11-30(2)29-19/h4,6-8,11,16,33H,3,5,9-10,12-15H2,1-2H3.
What are the key properties of 1-[9-ethyl-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpurin-8-yl]cyclobutan-1-ol?
1-[9-ethyl-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpurin-8-yl]cyclobutan-1-ol has a molecular weight of 459.55 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-ethyl-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpurin-8-yl]cyclobutan-1-ol is sourced from PubChem (CID 168921626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).