tert-butyl 3-[4-(5-chloro-2,4-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]piperidine-1-carboxylate

C23H24ClF2N5O2 — CID 166538629

IUPACtert-butyl 3-[4-(5-chloro-2,4-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc3ncnc(Nc4cc(Cl)c(F)cc4F)c3n2)C1
InChIInChI=1S/C23H24ClF2N5O2/c1-23(2,3)33-22(32)31-8-4-5-13(11-31)17-6-7-18-20(29-17)21(28-12-27-18)30-19-9-14(24)15(25)10-16(19)26/h6-7,9-10,12-13H,4-5,8,11H2,1-3H3,(H,27,28,30)
InChIKeyFHEVDBSEUAJWSY-UHFFFAOYSA-N
MW475.93 g/mol
LogP5.81
Rot. Bonds3

About tert-butyl 3-[4-(5-chloro-2,4-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]piperidine-1-carboxylate

tert-butyl 3-[4-(5-chloro-2,4-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]piperidine-1-carboxylate (PubChem CID 166538629) has the molecular formula C23H24ClF2N5O2 and a molecular weight of 475.93 g/mol. Its IUPAC name is tert-butyl 3-[4-(5-chloro-2,4-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(5-chloro-2,4-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]piperidine-1-carboxylate
PubChem CID166538629
Molecular FormulaC23H24ClF2N5O2
Molecular Weight475.93 g/mol
Exact Mass475.16
IUPAC Nametert-butyl 3-[4-(5-chloro-2,4-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc3ncnc(Nc4cc(Cl)c(F)cc4F)c3n2)C1
InChIInChI=1S/C23H24ClF2N5O2/c1-23(2,3)33-22(32)31-8-4-5-13(11-31)17-6-7-18-20(29-17)21(28-12-27-18)30-19-9-14(24)15(25)10-16(19)26/h6-7,9-10,12-13H,4-5,8,11H2,1-3H3,(H,27,28,30)
InChIKeyFHEVDBSEUAJWSY-UHFFFAOYSA-N
XLogP5.81
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.93
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate
CID 166539588
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate
CID 175832578
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate
CID 166539808
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]pyrrolidine-1-carboxylate
CID 166539346
tert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]pyrrolidine-1-carboxylate
CID 166538864
1-[3-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one
CID 166543917
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-1,3-diazinane-1-carboxylate
CID 166538633
tert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 169498666
tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]azetidine-1-carboxylate
CID 166539099
tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclobutyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
CID 166538220
tert-butyl (3R)-3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
CID 95970009
tert-butyl 3-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate
CID 90888831

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(5-chloro-2,4-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(5-chloro-2,4-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]piperidine-1-carboxylate (CID 166538629) is tert-butyl 3-[4-(5-chloro-2,4-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(5-chloro-2,4-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(5-chloro-2,4-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2ccc3ncnc(Nc4cc(Cl)c(F)cc4F)c3n2)C1.
What is the InChIKey of tert-butyl 3-[4-(5-chloro-2,4-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]piperidine-1-carboxylate?
The InChIKey is FHEVDBSEUAJWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N5O2/c1-23(2,3)33-22(32)31-8-4-5-13(11-31)17-6-7-18-20(29-17)21(28-12-27-18)30-19-9-14(24)15(25)10-16(19)26/h6-7,9-10,12-13H,4-5,8,11H2,1-3H3,(H,27,28,30).
What are the key properties of tert-butyl 3-[4-(5-chloro-2,4-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]piperidine-1-carboxylate?
tert-butyl 3-[4-(5-chloro-2,4-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]piperidine-1-carboxylate has a molecular weight of 475.93 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(5-chloro-2,4-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166538629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).