[4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)carbamoyl]pyrimidin-2-yl]oxymethyl cyanate

C21H25F3N8O5 — CID 126683916

IUPAC[4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)carbamoyl]pyrimidin-2-yl]oxymethyl cyanate
SMILESN#COCOc1nc(C(=O)NC(CCO)C(F)(F)F)cc(N2CCC(COc3cncnc3N)CC2)n1
InChIInChI=1S/C21H25F3N8O5/c22-21(23,24)16(3-6-33)30-19(34)14-7-17(31-20(29-14)37-12-35-10-25)32-4-1-13(2-5-32)9-36-15-8-27-11-28-18(15)26/h7-8,11,13,16,33H,1-6,9,12H2,(H,30,34)(H2,26,27,28)
InChIKeyXDAFHKDOEBVYRJ-UHFFFAOYSA-N
MW526.48 g/mol
LogP1.02
Rot. Bonds11

About [4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)carbamoyl]pyrimidin-2-yl]oxymethyl cyanate

[4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)carbamoyl]pyrimidin-2-yl]oxymethyl cyanate (PubChem CID 126683916) has the molecular formula C21H25F3N8O5 and a molecular weight of 526.48 g/mol. Its IUPAC name is [4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)carbamoyl]pyrimidin-2-yl]oxymethyl cyanate.

Molecular Properties

Compound Name[4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)carbamoyl]pyrimidin-2-yl]oxymethyl cyanate
PubChem CID126683916
Molecular FormulaC21H25F3N8O5
Molecular Weight526.48 g/mol
Exact Mass526.19
IUPAC Name[4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)carbamoyl]pyrimidin-2-yl]oxymethyl cyanate
SMILESN#COCOc1nc(C(=O)NC(CCO)C(F)(F)F)cc(N2CCC(COc3cncnc3N)CC2)n1
InChIInChI=1S/C21H25F3N8O5/c22-21(23,24)16(3-6-33)30-19(34)14-7-17(31-20(29-14)37-12-35-10-25)32-4-1-13(2-5-32)9-36-15-8-27-11-28-18(15)26/h7-8,11,13,16,33H,1-6,9,12H2,(H,30,34)(H2,26,27,28)
InChIKeyXDAFHKDOEBVYRJ-UHFFFAOYSA-N
XLogP1.02
TPSA181.63 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.48
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)carbamoyl]pyrimidin-2-yl]oxymethyl cyanate?
The IUPAC name of [4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)carbamoyl]pyrimidin-2-yl]oxymethyl cyanate (CID 126683916) is [4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)carbamoyl]pyrimidin-2-yl]oxymethyl cyanate.
What is the SMILES notation for [4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)carbamoyl]pyrimidin-2-yl]oxymethyl cyanate?
The canonical SMILES for [4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)carbamoyl]pyrimidin-2-yl]oxymethyl cyanate is N#COCOc1nc(C(=O)NC(CCO)C(F)(F)F)cc(N2CCC(COc3cncnc3N)CC2)n1.
What is the InChIKey of [4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)carbamoyl]pyrimidin-2-yl]oxymethyl cyanate?
The InChIKey is XDAFHKDOEBVYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N8O5/c22-21(23,24)16(3-6-33)30-19(34)14-7-17(31-20(29-14)37-12-35-10-25)32-4-1-13(2-5-32)9-36-15-8-27-11-28-18(15)26/h7-8,11,13,16,33H,1-6,9,12H2,(H,30,34)(H2,26,27,28).
What are the key properties of [4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)carbamoyl]pyrimidin-2-yl]oxymethyl cyanate?
[4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)carbamoyl]pyrimidin-2-yl]oxymethyl cyanate has a molecular weight of 526.48 g/mol, XLogP of 1.02, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)carbamoyl]pyrimidin-2-yl]oxymethyl cyanate is sourced from PubChem (CID 126683916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).