9-[2-amino-6-(1,1-difluoroethyl)pyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one

C21H23F4N5O — CID 162778418

IUPAC9-[2-amino-6-(1,1-difluoroethyl)pyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one
SMILESCC(F)(F)c1cc(N2CCC3(CCCC(=O)N3c3ccc(F)c(F)c3)CC2)nc(N)n1
InChIInChI=1S/C21H23F4N5O/c1-20(24,25)16-12-17(28-19(26)27-16)29-9-7-21(8-10-29)6-2-3-18(31)30(21)13-4-5-14(22)15(23)11-13/h4-5,11-12H,2-3,6-10H2,1H3,(H2,26,27,28)
InChIKeyAKMPOJWHSFYSLP-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.00
Rot. Bonds3

About 9-[2-amino-6-(1,1-difluoroethyl)pyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one

9-[2-amino-6-(1,1-difluoroethyl)pyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one (PubChem CID 162778418) has the molecular formula C21H23F4N5O and a molecular weight of 437.44 g/mol. Its IUPAC name is 9-[2-amino-6-(1,1-difluoroethyl)pyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-[2-amino-6-(1,1-difluoroethyl)pyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one
PubChem CID162778418
Molecular FormulaC21H23F4N5O
Molecular Weight437.44 g/mol
Exact Mass437.18
IUPAC Name9-[2-amino-6-(1,1-difluoroethyl)pyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one
SMILESCC(F)(F)c1cc(N2CCC3(CCCC(=O)N3c3ccc(F)c(F)c3)CC2)nc(N)n1
InChIInChI=1S/C21H23F4N5O/c1-20(24,25)16-12-17(28-19(26)27-16)29-9-7-21(8-10-29)6-2-3-18(31)30(21)13-4-5-14(22)15(23)11-13/h4-5,11-12H,2-3,6-10H2,1H3,(H2,26,27,28)
InChIKeyAKMPOJWHSFYSLP-UHFFFAOYSA-N
XLogP4.00
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[2-amino-6-(1,1-difluoroethyl)pyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-[2-amino-6-(1,1-difluoroethyl)pyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one (CID 162778418) is 9-[2-amino-6-(1,1-difluoroethyl)pyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-[2-amino-6-(1,1-difluoroethyl)pyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-[2-amino-6-(1,1-difluoroethyl)pyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one is CC(F)(F)c1cc(N2CCC3(CCCC(=O)N3c3ccc(F)c(F)c3)CC2)nc(N)n1.
What is the InChIKey of 9-[2-amino-6-(1,1-difluoroethyl)pyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is AKMPOJWHSFYSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N5O/c1-20(24,25)16-12-17(28-19(26)27-16)29-9-7-21(8-10-29)6-2-3-18(31)30(21)13-4-5-14(22)15(23)11-13/h4-5,11-12H,2-3,6-10H2,1H3,(H2,26,27,28).
What are the key properties of 9-[2-amino-6-(1,1-difluoroethyl)pyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one?
9-[2-amino-6-(1,1-difluoroethyl)pyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 437.44 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-amino-6-(1,1-difluoroethyl)pyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 162778418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).