2-[(2R)-4-(4-fluoro-2-pyridinyl)-2-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine

C25H25FN8O — CID 176556440

IUPAC2-[(2R)-4-(4-fluoro-2-pyridinyl)-2-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine
SMILESCOC[C@H]1CN(c2cc(F)ccn2)CCN1c1ncc(/C=C/c2ccc(-n3ccnc3)nc2)cn1
InChIInChI=1S/C25H25FN8O/c1-35-17-22-16-32(24-12-21(26)6-7-28-24)10-11-34(22)25-30-14-20(15-31-25)3-2-19-4-5-23(29-13-19)33-9-8-27-18-33/h2-9,12-15,18,22H,10-11,16-17H2,1H3/b3-2+/t22-/m1/s1
InChIKeyPJRPZDMJBMZFHS-UHQIAATHSA-N
MW472.53 g/mol
LogP3.10
Rot. Bonds7

About 2-[(2R)-4-(4-fluoro-2-pyridinyl)-2-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine

2-[(2R)-4-(4-fluoro-2-pyridinyl)-2-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine (PubChem CID 176556440) has the molecular formula C25H25FN8O and a molecular weight of 472.53 g/mol. Its IUPAC name is 2-[(2R)-4-(4-fluoro-2-pyridinyl)-2-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine.

Molecular Properties

Compound Name2-[(2R)-4-(4-fluoro-2-pyridinyl)-2-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine
PubChem CID176556440
Molecular FormulaC25H25FN8O
Molecular Weight472.53 g/mol
Exact Mass472.21
IUPAC Name2-[(2R)-4-(4-fluoro-2-pyridinyl)-2-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine
SMILESCOC[C@H]1CN(c2cc(F)ccn2)CCN1c1ncc(/C=C/c2ccc(-n3ccnc3)nc2)cn1
InChIInChI=1S/C25H25FN8O/c1-35-17-22-16-32(24-12-21(26)6-7-28-24)10-11-34(22)25-30-14-20(15-31-25)3-2-19-4-5-23(29-13-19)33-9-8-27-18-33/h2-9,12-15,18,22H,10-11,16-17H2,1H3/b3-2+/t22-/m1/s1
InChIKeyPJRPZDMJBMZFHS-UHQIAATHSA-N
XLogP3.10
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(4-fluoro-2-pyridinyl)-2-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine?
The IUPAC name of 2-[(2R)-4-(4-fluoro-2-pyridinyl)-2-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine (CID 176556440) is 2-[(2R)-4-(4-fluoro-2-pyridinyl)-2-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine.
What is the SMILES notation for 2-[(2R)-4-(4-fluoro-2-pyridinyl)-2-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine?
The canonical SMILES for 2-[(2R)-4-(4-fluoro-2-pyridinyl)-2-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine is COC[C@H]1CN(c2cc(F)ccn2)CCN1c1ncc(/C=C/c2ccc(-n3ccnc3)nc2)cn1.
What is the InChIKey of 2-[(2R)-4-(4-fluoro-2-pyridinyl)-2-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine?
The InChIKey is PJRPZDMJBMZFHS-UHQIAATHSA-N. The full InChI is InChI=1S/C25H25FN8O/c1-35-17-22-16-32(24-12-21(26)6-7-28-24)10-11-34(22)25-30-14-20(15-31-25)3-2-19-4-5-23(29-13-19)33-9-8-27-18-33/h2-9,12-15,18,22H,10-11,16-17H2,1H3/b3-2+/t22-/m1/s1.
What are the key properties of 2-[(2R)-4-(4-fluoro-2-pyridinyl)-2-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine?
2-[(2R)-4-(4-fluoro-2-pyridinyl)-2-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine has a molecular weight of 472.53 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-(4-fluoro-2-pyridinyl)-2-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine is sourced from PubChem (CID 176556440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).