tert-butyl 4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidine-1-carboxylate;ethane;triphenylphosphane

C34H42FN4O3P — CID 143702973

IUPACtert-butyl 4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidine-1-carboxylate;ethane;triphenylphosphane
SMILESCC.CC(C)(C)OC(=O)N1CCC(Oc2ncc(F)c(N)n2)CC1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C14H21FN4O3.C2H6/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,3)22-13(20)19-6-4-9(5-7-19)21-12-17-8-10(15)11(16)18-12;1-2/h1-15H;8-9H,4-7H2,1-3H3,(H2,16,17,18);1-2H3
InChIKeyPDXKCAVDWRWJMS-UHFFFAOYSA-N
MW604.71 g/mol
LogP6.45
Rot. Bonds5

About tert-butyl 4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidine-1-carboxylate;ethane;triphenylphosphane

tert-butyl 4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidine-1-carboxylate;ethane;triphenylphosphane (PubChem CID 143702973) has the molecular formula C34H42FN4O3P and a molecular weight of 604.71 g/mol. Its IUPAC name is tert-butyl 4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidine-1-carboxylate;ethane;triphenylphosphane.

Molecular Properties

Compound Nametert-butyl 4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidine-1-carboxylate;ethane;triphenylphosphane
PubChem CID143702973
Molecular FormulaC34H42FN4O3P
Molecular Weight604.71 g/mol
Exact Mass604.30
IUPAC Nametert-butyl 4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidine-1-carboxylate;ethane;triphenylphosphane
SMILESCC.CC(C)(C)OC(=O)N1CCC(Oc2ncc(F)c(N)n2)CC1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C14H21FN4O3.C2H6/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,3)22-13(20)19-6-4-9(5-7-19)21-12-17-8-10(15)11(16)18-12;1-2/h1-15H;8-9H,4-7H2,1-3H3,(H2,16,17,18);1-2H3
InChIKeyPDXKCAVDWRWJMS-UHFFFAOYSA-N
XLogP6.45
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-amino-6-fluorophenoxy)piperidine-1-carboxylate
CID 53255951
tert-butyl 4-(5-iodopyrimidin-2-yl)oxypiperidine-1-carboxylate
CID 67529349
tert-butyl piperidine-1-carboxylate;2-chloro-5-fluoropyrimidin-4-amine
CID 153398411
tert-butyl 4-[5-(piperidine-1-carbonyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate
CID 23115989
6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidine-4-carboxylic acid
CID 59744061
tert-butyl 4-pyrazin-2-yloxypiperidine-1-carboxylate;ethane
CID 46739871
tert-butyl 4-(5-bromo-3-methylpyrazin-2-yl)oxypiperidine-1-carboxylate
CID 167350484
5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylic acid
CID 122634516
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
tert-butyl 4-[(5-amino-3-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 68624895
5-fluoro-2-[1-(6-phenylpyrimidin-4-yl)piperidin-4-yl]oxypyrimidin-4-amine
CID 59744054
tert-butyl 4-(6-aminopyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 58167449

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidine-1-carboxylate;ethane;triphenylphosphane?
The IUPAC name of tert-butyl 4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidine-1-carboxylate;ethane;triphenylphosphane (CID 143702973) is tert-butyl 4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidine-1-carboxylate;ethane;triphenylphosphane.
What is the SMILES notation for tert-butyl 4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidine-1-carboxylate;ethane;triphenylphosphane?
The canonical SMILES for tert-butyl 4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidine-1-carboxylate;ethane;triphenylphosphane is CC.CC(C)(C)OC(=O)N1CCC(Oc2ncc(F)c(N)n2)CC1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tert-butyl 4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidine-1-carboxylate;ethane;triphenylphosphane?
The InChIKey is PDXKCAVDWRWJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C14H21FN4O3.C2H6/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,3)22-13(20)19-6-4-9(5-7-19)21-12-17-8-10(15)11(16)18-12;1-2/h1-15H;8-9H,4-7H2,1-3H3,(H2,16,17,18);1-2H3.
What are the key properties of tert-butyl 4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidine-1-carboxylate;ethane;triphenylphosphane?
tert-butyl 4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidine-1-carboxylate;ethane;triphenylphosphane has a molecular weight of 604.71 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidine-1-carboxylate;ethane;triphenylphosphane is sourced from PubChem (CID 143702973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).