1-[2-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-5-yl]oxy-5-fluorophenyl]phenyl]propan-1-ol

C26H29FN4O2 — CID 175715151

IUPAC1-[2-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-5-yl]oxy-5-fluorophenyl]phenyl]propan-1-ol
SMILESCCC(O)c1ccccc1-c1cc(F)ccc1Oc1cncnc1N1CCC2(CCNC2)C1
InChIInChI=1S/C26H29FN4O2/c1-2-22(32)20-6-4-3-5-19(20)21-13-18(27)7-8-23(21)33-24-14-29-17-30-25(24)31-12-10-26(16-31)9-11-28-15-26/h3-8,13-14,17,22,28,32H,2,9-12,15-16H2,1H3
InChIKeyDEVRRNAYRDJGGZ-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.71
Rot. Bonds6

About 1-[2-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-5-yl]oxy-5-fluorophenyl]phenyl]propan-1-ol

1-[2-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-5-yl]oxy-5-fluorophenyl]phenyl]propan-1-ol (PubChem CID 175715151) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 1-[2-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-5-yl]oxy-5-fluorophenyl]phenyl]propan-1-ol.

Molecular Properties

Compound Name1-[2-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-5-yl]oxy-5-fluorophenyl]phenyl]propan-1-ol
PubChem CID175715151
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name1-[2-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-5-yl]oxy-5-fluorophenyl]phenyl]propan-1-ol
SMILESCCC(O)c1ccccc1-c1cc(F)ccc1Oc1cncnc1N1CCC2(CCNC2)C1
InChIInChI=1S/C26H29FN4O2/c1-2-22(32)20-6-4-3-5-19(20)21-13-18(27)7-8-23(21)33-24-14-29-17-30-25(24)31-12-10-26(16-31)9-11-28-15-26/h3-8,13-14,17,22,28,32H,2,9-12,15-16H2,1H3
InChIKeyDEVRRNAYRDJGGZ-UHFFFAOYSA-N
XLogP4.71
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-5-yl]oxy-5-fluorophenyl]phenyl]propan-1-ol?
The IUPAC name of 1-[2-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-5-yl]oxy-5-fluorophenyl]phenyl]propan-1-ol (CID 175715151) is 1-[2-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-5-yl]oxy-5-fluorophenyl]phenyl]propan-1-ol.
What is the SMILES notation for 1-[2-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-5-yl]oxy-5-fluorophenyl]phenyl]propan-1-ol?
The canonical SMILES for 1-[2-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-5-yl]oxy-5-fluorophenyl]phenyl]propan-1-ol is CCC(O)c1ccccc1-c1cc(F)ccc1Oc1cncnc1N1CCC2(CCNC2)C1.
What is the InChIKey of 1-[2-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-5-yl]oxy-5-fluorophenyl]phenyl]propan-1-ol?
The InChIKey is DEVRRNAYRDJGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-2-22(32)20-6-4-3-5-19(20)21-13-18(27)7-8-23(21)33-24-14-29-17-30-25(24)31-12-10-26(16-31)9-11-28-15-26/h3-8,13-14,17,22,28,32H,2,9-12,15-16H2,1H3.
What are the key properties of 1-[2-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-5-yl]oxy-5-fluorophenyl]phenyl]propan-1-ol?
1-[2-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-5-yl]oxy-5-fluorophenyl]phenyl]propan-1-ol has a molecular weight of 448.54 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-5-yl]oxy-5-fluorophenyl]phenyl]propan-1-ol is sourced from PubChem (CID 175715151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).