tert-butyl 4-[3-amino-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-fluorophenyl]piperidine-1-carboxylate

C25H33ClFN5O4 — CID 164545506

IUPACtert-butyl 4-[3-amino-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-fluorophenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(N)c(OCc3c(Cl)ncnc3N3CCOCC3)c(F)c2)CC1
InChIInChI=1S/C25H33ClFN5O4/c1-25(2,3)36-24(33)32-6-4-16(5-7-32)17-12-19(27)21(20(28)13-17)35-14-18-22(26)29-15-30-23(18)31-8-10-34-11-9-31/h12-13,15-16H,4-11,14,28H2,1-3H3
InChIKeyIVALCRYETMHEKQ-UHFFFAOYSA-N
MW522.02 g/mol
LogP4.38
Rot. Bonds5

About tert-butyl 4-[3-amino-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-fluorophenyl]piperidine-1-carboxylate

tert-butyl 4-[3-amino-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-fluorophenyl]piperidine-1-carboxylate (PubChem CID 164545506) has the molecular formula C25H33ClFN5O4 and a molecular weight of 522.02 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-fluorophenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-amino-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-fluorophenyl]piperidine-1-carboxylate
PubChem CID164545506
Molecular FormulaC25H33ClFN5O4
Molecular Weight522.02 g/mol
Exact Mass521.22
IUPAC Nametert-butyl 4-[3-amino-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-fluorophenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(N)c(OCc3c(Cl)ncnc3N3CCOCC3)c(F)c2)CC1
InChIInChI=1S/C25H33ClFN5O4/c1-25(2,3)36-24(33)32-6-4-16(5-7-32)17-12-19(27)21(20(28)13-17)35-14-18-22(26)29-15-30-23(18)31-8-10-34-11-9-31/h12-13,15-16H,4-11,14,28H2,1-3H3
InChIKeyIVALCRYETMHEKQ-UHFFFAOYSA-N
XLogP4.38
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.02
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-amino-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-fluorophenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-amino-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-fluorophenyl]piperidine-1-carboxylate (CID 164545506) is tert-butyl 4-[3-amino-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-fluorophenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-amino-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-fluorophenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-amino-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-fluorophenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(N)c(OCc3c(Cl)ncnc3N3CCOCC3)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-amino-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-fluorophenyl]piperidine-1-carboxylate?
The InChIKey is IVALCRYETMHEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClFN5O4/c1-25(2,3)36-24(33)32-6-4-16(5-7-32)17-12-19(27)21(20(28)13-17)35-14-18-22(26)29-15-30-23(18)31-8-10-34-11-9-31/h12-13,15-16H,4-11,14,28H2,1-3H3.
What are the key properties of tert-butyl 4-[3-amino-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-fluorophenyl]piperidine-1-carboxylate?
tert-butyl 4-[3-amino-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-fluorophenyl]piperidine-1-carboxylate has a molecular weight of 522.02 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-amino-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-fluorophenyl]piperidine-1-carboxylate is sourced from PubChem (CID 164545506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).