8-[2-amino-6-[2,2,2-trifluoro-1-[2-piperazin-1-yl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C34H42F3N7O4 — CID 123257496

IUPAC8-[2-amino-6-[2,2,2-trifluoro-1-[2-piperazin-1-yl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)Oc1ccc(-c2ccc(C(Oc3cc(N4CCC5(CC4)CNC(C(=O)O)C5)nc(N)n3)C(F)(F)F)c(N3CCNCC3)c2)cc1
InChIInChI=1S/C34H42F3N7O4/c1-21(2)47-24-6-3-22(4-7-24)23-5-8-25(27(17-23)43-15-11-39-12-16-43)30(34(35,36)37)48-29-18-28(41-32(38)42-29)44-13-9-33(10-14-44)19-26(31(45)46)40-20-33/h3-8,17-18,21,26,30,39-40H,9-16,19-20H2,1-2H3,(H,45,46)(H2,38,41,42)
InChIKeyREMPCRBKKRVBMX-UHFFFAOYSA-N
MW669.75 g/mol
LogP4.64
Rot. Bonds9

About 8-[2-amino-6-[2,2,2-trifluoro-1-[2-piperazin-1-yl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

8-[2-amino-6-[2,2,2-trifluoro-1-[2-piperazin-1-yl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 123257496) has the molecular formula C34H42F3N7O4 and a molecular weight of 669.75 g/mol. Its IUPAC name is 8-[2-amino-6-[2,2,2-trifluoro-1-[2-piperazin-1-yl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-[2-amino-6-[2,2,2-trifluoro-1-[2-piperazin-1-yl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID123257496
Molecular FormulaC34H42F3N7O4
Molecular Weight669.75 g/mol
Exact Mass669.33
IUPAC Name8-[2-amino-6-[2,2,2-trifluoro-1-[2-piperazin-1-yl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)Oc1ccc(-c2ccc(C(Oc3cc(N4CCC5(CC4)CNC(C(=O)O)C5)nc(N)n3)C(F)(F)F)c(N3CCNCC3)c2)cc1
InChIInChI=1S/C34H42F3N7O4/c1-21(2)47-24-6-3-22(4-7-24)23-5-8-25(27(17-23)43-15-11-39-12-16-43)30(34(35,36)37)48-29-18-28(41-32(38)42-29)44-13-9-33(10-14-44)19-26(31(45)46)40-20-33/h3-8,17-18,21,26,30,39-40H,9-16,19-20H2,1-2H3,(H,45,46)(H2,38,41,42)
InChIKeyREMPCRBKKRVBMX-UHFFFAOYSA-N
XLogP4.64
TPSA138.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.75
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 8-[2-amino-6-[2,2,2-trifluoro-1-[2-piperazin-1-yl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid with MolForge

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Related Compounds

CID 117952010
CID 117952010
CID 117952014
CID 117952014
CID 117952130
CID 117952130
(3S)-8-[2-amino-6-[(1R)-1-[4-(1,3-dimethylindazol-6-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 117952261
CID 117952608
CID 117952608
US11407763, Example 89
CID 137531876
ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(4-methoxyphenyl)-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
CID 137652613
ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
CID 137662318
US11407763, Example 87
CID 178255251
(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
CID 25027087
(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[1-(4-methoxyphenyl)cyclohexyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
CID 57487013
(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-[3-(dimethylamino)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
CID 57487021

Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-6-[2,2,2-trifluoro-1-[2-piperazin-1-yl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-[2-amino-6-[2,2,2-trifluoro-1-[2-piperazin-1-yl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 123257496) is 8-[2-amino-6-[2,2,2-trifluoro-1-[2-piperazin-1-yl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-[2-amino-6-[2,2,2-trifluoro-1-[2-piperazin-1-yl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-[2-amino-6-[2,2,2-trifluoro-1-[2-piperazin-1-yl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(C)Oc1ccc(-c2ccc(C(Oc3cc(N4CCC5(CC4)CNC(C(=O)O)C5)nc(N)n3)C(F)(F)F)c(N3CCNCC3)c2)cc1.
What is the InChIKey of 8-[2-amino-6-[2,2,2-trifluoro-1-[2-piperazin-1-yl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is REMPCRBKKRVBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F3N7O4/c1-21(2)47-24-6-3-22(4-7-24)23-5-8-25(27(17-23)43-15-11-39-12-16-43)30(34(35,36)37)48-29-18-28(41-32(38)42-29)44-13-9-33(10-14-44)19-26(31(45)46)40-20-33/h3-8,17-18,21,26,30,39-40H,9-16,19-20H2,1-2H3,(H,45,46)(H2,38,41,42).
What are the key properties of 8-[2-amino-6-[2,2,2-trifluoro-1-[2-piperazin-1-yl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-[2-amino-6-[2,2,2-trifluoro-1-[2-piperazin-1-yl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 669.75 g/mol, XLogP of 4.64, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-amino-6-[2,2,2-trifluoro-1-[2-piperazin-1-yl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 123257496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).