4-[2-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine

C21H25F3N8O — CID 175654865

IUPAC4-[2-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine
SMILESFC(F)(F)Cn1cnc2c(N3CCOCC3)nc(C3CCCN(Cc4cncnc4)C3)nc21
InChIInChI=1S/C21H25F3N8O/c22-21(23,24)12-32-14-27-17-19(31-4-6-33-7-5-31)28-18(29-20(17)32)16-2-1-3-30(11-16)10-15-8-25-13-26-9-15/h8-9,13-14,16H,1-7,10-12H2
InChIKeyVLNIBSSOOQVEQQ-UHFFFAOYSA-N
MW462.48 g/mol
LogP2.39
Rot. Bonds5

About 4-[2-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine

4-[2-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine (PubChem CID 175654865) has the molecular formula C21H25F3N8O and a molecular weight of 462.48 g/mol. Its IUPAC name is 4-[2-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine.

Molecular Properties

Compound Name4-[2-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine
PubChem CID175654865
Molecular FormulaC21H25F3N8O
Molecular Weight462.48 g/mol
Exact Mass462.21
IUPAC Name4-[2-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine
SMILESFC(F)(F)Cn1cnc2c(N3CCOCC3)nc(C3CCCN(Cc4cncnc4)C3)nc21
InChIInChI=1S/C21H25F3N8O/c22-21(23,24)12-32-14-27-17-19(31-4-6-33-7-5-31)28-18(29-20(17)32)16-2-1-3-30(11-16)10-15-8-25-13-26-9-15/h8-9,13-14,16H,1-7,10-12H2
InChIKeyVLNIBSSOOQVEQQ-UHFFFAOYSA-N
XLogP2.39
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[2-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine
CID 175654906
4-[2-[1-[(3-methyl-2-pyridinyl)methyl]piperidin-3-yl]-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine
CID 175656651
4-[2-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-3-yl]-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine
CID 175656376
N-methyl-1-(6-methyl-2-pyridinyl)-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine
CID 175657206
N-methyl-1-(2-methylpyrazol-3-yl)-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine
CID 175661358
4-(9-ethyl-2-methylpurin-6-yl)morpholine
CID 168920801
4-(9-ethyl-2-pyrrolidin-1-ylpurin-6-yl)morpholine
CID 167824678
4-(pyrimidin-5-ylmethyl)morpholine
CID 130750424
4-[2-[1-[(4-ethylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]morpholine;2,2,2-trifluoroacetic acid
CID 171695440
4-[2-[1-[(3-methylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]morpholine;2,2,2-trifluoroacetic acid
CID 171695279
4-[2-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]morpholine
CID 131669076
5-(9-ethyl-6-morpholin-4-ylpurin-2-yl)pyrimidin-2-amine
CID 143903048

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine?
The IUPAC name of 4-[2-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine (CID 175654865) is 4-[2-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine.
What is the SMILES notation for 4-[2-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine?
The canonical SMILES for 4-[2-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine is FC(F)(F)Cn1cnc2c(N3CCOCC3)nc(C3CCCN(Cc4cncnc4)C3)nc21.
What is the InChIKey of 4-[2-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine?
The InChIKey is VLNIBSSOOQVEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N8O/c22-21(23,24)12-32-14-27-17-19(31-4-6-33-7-5-31)28-18(29-20(17)32)16-2-1-3-30(11-16)10-15-8-25-13-26-9-15/h8-9,13-14,16H,1-7,10-12H2.
What are the key properties of 4-[2-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine?
4-[2-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine has a molecular weight of 462.48 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine is sourced from PubChem (CID 175654865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).