5-(4-fluorophenyl)-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one

C26H26FN5O2 — CID 110151827

IUPAC5-(4-fluorophenyl)-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CC2(CCN(C(=O)c3cccc(Nc4ncccn4)c3)CC2)C(c2ccc(F)cc2)CN1
InChIInChI=1S/C26H26FN5O2/c27-20-7-5-18(6-8-20)22-17-30-23(33)16-26(22)9-13-32(14-10-26)24(34)19-3-1-4-21(15-19)31-25-28-11-2-12-29-25/h1-8,11-12,15,22H,9-10,13-14,16-17H2,(H,30,33)(H,28,29,31)
InChIKeyUDRPZVAGNKMIQV-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.89
Rot. Bonds4

About 5-(4-fluorophenyl)-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one

5-(4-fluorophenyl)-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 110151827) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID110151827
Molecular FormulaC26H26FN5O2
Molecular Weight459.53 g/mol
Exact Mass459.21
IUPAC Name5-(4-fluorophenyl)-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CC2(CCN(C(=O)c3cccc(Nc4ncccn4)c3)CC2)C(c2ccc(F)cc2)CN1
InChIInChI=1S/C26H26FN5O2/c27-20-7-5-18(6-8-20)22-17-30-23(33)16-26(22)9-13-32(14-10-26)24(34)19-3-1-4-21(15-19)31-25-28-11-2-12-29-25/h1-8,11-12,15,22H,9-10,13-14,16-17H2,(H,30,33)(H,28,29,31)
InChIKeyUDRPZVAGNKMIQV-UHFFFAOYSA-N
XLogP3.89
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 5-(4-fluorophenyl)-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one (CID 110151827) is 5-(4-fluorophenyl)-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 5-(4-fluorophenyl)-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 5-(4-fluorophenyl)-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one is O=C1CC2(CCN(C(=O)c3cccc(Nc4ncccn4)c3)CC2)C(c2ccc(F)cc2)CN1.
What is the InChIKey of 5-(4-fluorophenyl)-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is UDRPZVAGNKMIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2/c27-20-7-5-18(6-8-20)22-17-30-23(33)16-26(22)9-13-32(14-10-26)24(34)19-3-1-4-21(15-19)31-25-28-11-2-12-29-25/h1-8,11-12,15,22H,9-10,13-14,16-17H2,(H,30,33)(H,28,29,31).
What are the key properties of 5-(4-fluorophenyl)-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one?
5-(4-fluorophenyl)-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 459.53 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-9-[3-(pyrimidin-2-ylamino)benzoyl]-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 110151827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).