5-fluoro-2-[4-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide

C23H29FN4O3 — CID 176925331

IUPAC5-fluoro-2-[4-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
SMILESCC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(O)C2)C1)C(C)C
InChIInChI=1S/C23H29FN4O3/c1-14(2)28(15(3)4)22(30)18-7-16(24)5-6-19(18)31-20-10-25-13-26-21(20)27-11-23(12-27)8-17(29)9-23/h5-7,10,13-15,17,29H,8-9,11-12H2,1-4H3
InChIKeyNJWFQGZBFQVNHU-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.63
Rot. Bonds6

About 5-fluoro-2-[4-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide

5-fluoro-2-[4-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide (PubChem CID 176925331) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is 5-fluoro-2-[4-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide.

Molecular Properties

Compound Name5-fluoro-2-[4-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
PubChem CID176925331
Molecular FormulaC23H29FN4O3
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC Name5-fluoro-2-[4-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
SMILESCC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(O)C2)C1)C(C)C
InChIInChI=1S/C23H29FN4O3/c1-14(2)28(15(3)4)22(30)18-7-16(24)5-6-19(18)31-20-10-25-13-26-21(20)27-11-23(12-27)8-17(29)9-23/h5-7,10,13-15,17,29H,8-9,11-12H2,1-4H3
InChIKeyNJWFQGZBFQVNHU-UHFFFAOYSA-N
XLogP3.63
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide?
The IUPAC name of 5-fluoro-2-[4-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide (CID 176925331) is 5-fluoro-2-[4-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide.
What is the SMILES notation for 5-fluoro-2-[4-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide?
The canonical SMILES for 5-fluoro-2-[4-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide is CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(O)C2)C1)C(C)C.
What is the InChIKey of 5-fluoro-2-[4-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide?
The InChIKey is NJWFQGZBFQVNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O3/c1-14(2)28(15(3)4)22(30)18-7-16(24)5-6-19(18)31-20-10-25-13-26-21(20)27-11-23(12-27)8-17(29)9-23/h5-7,10,13-15,17,29H,8-9,11-12H2,1-4H3.
What are the key properties of 5-fluoro-2-[4-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide?
5-fluoro-2-[4-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide has a molecular weight of 428.51 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 176925331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).