(2S)-2-[[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol

C26H27FN6O — CID 91800719

IUPAC(2S)-2-[[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol
SMILESOC[C@@H](Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1)c1ccccc1
InChIInChI=1S/C26H27FN6O/c27-20-8-6-19(7-9-20)24-25(33(17-30-24)21-10-13-28-14-11-21)22-12-15-29-26(31-22)32-23(16-34)18-4-2-1-3-5-18/h1-9,12,15,17,21,23,28,34H,10-11,13-14,16H2,(H,29,31,32)/t23-/m1/s1
InChIKeyPDWKVIUQMFGOPE-HSZRJFAPSA-N
MW458.54 g/mol
LogP4.22
Rot. Bonds7

About (2S)-2-[[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol

(2S)-2-[[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol (PubChem CID 91800719) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is (2S)-2-[[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol
PubChem CID91800719
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC Name(2S)-2-[[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol
SMILESOC[C@@H](Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1)c1ccccc1
InChIInChI=1S/C26H27FN6O/c27-20-8-6-19(7-9-20)24-25(33(17-30-24)21-10-13-28-14-11-21)22-12-15-29-26(31-22)32-23(16-34)18-4-2-1-3-5-18/h1-9,12,15,17,21,23,28,34H,10-11,13-14,16H2,(H,29,31,32)/t23-/m1/s1
InChIKeyPDWKVIUQMFGOPE-HSZRJFAPSA-N
XLogP4.22
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol?
The IUPAC name of (2S)-2-[[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol (CID 91800719) is (2S)-2-[[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol is OC[C@@H](Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1)c1ccccc1.
What is the InChIKey of (2S)-2-[[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol?
The InChIKey is PDWKVIUQMFGOPE-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27FN6O/c27-20-8-6-19(7-9-20)24-25(33(17-30-24)21-10-13-28-14-11-21)22-12-15-29-26(31-22)32-23(16-34)18-4-2-1-3-5-18/h1-9,12,15,17,21,23,28,34H,10-11,13-14,16H2,(H,29,31,32)/t23-/m1/s1.
What are the key properties of (2S)-2-[[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol?
(2S)-2-[[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol has a molecular weight of 458.54 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-phenylethanol is sourced from PubChem (CID 91800719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).