2-[5-[4-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-2-pyridinyl]propan-2-ol

C22H23FN4O2 — CID 90182165

IUPAC2-[5-[4-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-2-pyridinyl]propan-2-ol
SMILESCc1ncc(-c2ccc(C(C)(C)O)nc2)c(OC[C@H]2C[C@@H]2c2ccc(F)cn2)n1
InChIInChI=1S/C22H23FN4O2/c1-13-24-11-18(14-4-7-20(26-9-14)22(2,3)28)21(27-13)29-12-15-8-17(15)19-6-5-16(23)10-25-19/h4-7,9-11,15,17,28H,8,12H2,1-3H3/t15-,17+/m1/s1
InChIKeyPLROCLVYTJEFED-WBVHZDCISA-N
MW394.45 g/mol
LogP3.79
Rot. Bonds6

About 2-[5-[4-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-2-pyridinyl]propan-2-ol

2-[5-[4-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-2-pyridinyl]propan-2-ol (PubChem CID 90182165) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[5-[4-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[4-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-2-pyridinyl]propan-2-ol
PubChem CID90182165
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name2-[5-[4-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-2-pyridinyl]propan-2-ol
SMILESCc1ncc(-c2ccc(C(C)(C)O)nc2)c(OC[C@H]2C[C@@H]2c2ccc(F)cn2)n1
InChIInChI=1S/C22H23FN4O2/c1-13-24-11-18(14-4-7-20(26-9-14)22(2,3)28)21(27-13)29-12-15-8-17(15)19-6-5-16(23)10-25-19/h4-7,9-11,15,17,28H,8,12H2,1-3H3/t15-,17+/m1/s1
InChIKeyPLROCLVYTJEFED-WBVHZDCISA-N
XLogP3.79
TPSA81.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[5-[4-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-2-pyridinyl]propan-2-ol (CID 90182165) is 2-[5-[4-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[5-[4-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[5-[4-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-2-pyridinyl]propan-2-ol is Cc1ncc(-c2ccc(C(C)(C)O)nc2)c(OC[C@H]2C[C@@H]2c2ccc(F)cn2)n1.
What is the InChIKey of 2-[5-[4-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-2-pyridinyl]propan-2-ol?
The InChIKey is PLROCLVYTJEFED-WBVHZDCISA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-13-24-11-18(14-4-7-20(26-9-14)22(2,3)28)21(27-13)29-12-15-8-17(15)19-6-5-16(23)10-25-19/h4-7,9-11,15,17,28H,8,12H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of 2-[5-[4-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-2-pyridinyl]propan-2-ol?
2-[5-[4-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-2-pyridinyl]propan-2-ol has a molecular weight of 394.45 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 90182165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).