tert-butyl (3S)-3-[[4-[2-[4-(benzhydrylideneamino)-3-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C38H36ClFN6O3 — CID 146528254

IUPACtert-butyl (3S)-3-[[4-[2-[4-(benzhydrylideneamino)-3-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2nccc(-c3cccnc3Oc3ccc(N=C(c4ccccc4)c4ccccc4)c(Cl)c3F)n2)C1
InChIInChI=1S/C38H36ClFN6O3/c1-38(2,3)49-37(47)46-23-11-16-27(24-46)43-36-42-22-20-29(45-36)28-17-10-21-41-35(28)48-31-19-18-30(32(39)33(31)40)44-34(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-10,12-15,17-22,27H,11,16,23-24H2,1-3H3,(H,42,43,45)/t27-/m0/s1
InChIKeyJSVYDIQCBVTJQZ-MHZLTWQESA-N
MW679.20 g/mol
LogP9.10
Rot. Bonds8

About tert-butyl (3S)-3-[[4-[2-[4-(benzhydrylideneamino)-3-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[2-[4-(benzhydrylideneamino)-3-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 146528254) has the molecular formula C38H36ClFN6O3 and a molecular weight of 679.20 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[4-(benzhydrylideneamino)-3-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[2-[4-(benzhydrylideneamino)-3-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID146528254
Molecular FormulaC38H36ClFN6O3
Molecular Weight679.20 g/mol
Exact Mass678.25
IUPAC Nametert-butyl (3S)-3-[[4-[2-[4-(benzhydrylideneamino)-3-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2nccc(-c3cccnc3Oc3ccc(N=C(c4ccccc4)c4ccccc4)c(Cl)c3F)n2)C1
InChIInChI=1S/C38H36ClFN6O3/c1-38(2,3)49-37(47)46-23-11-16-27(24-46)43-36-42-22-20-29(45-36)28-17-10-21-41-35(28)48-31-19-18-30(32(39)33(31)40)44-34(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-10,12-15,17-22,27H,11,16,23-24H2,1-3H3,(H,42,43,45)/t27-/m0/s1
InChIKeyJSVYDIQCBVTJQZ-MHZLTWQESA-N
XLogP9.10
TPSA101.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.20
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[2-[4-(benzhydrylideneamino)-3-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-[2-[4-(benzhydrylideneamino)-3-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 146528254) is tert-butyl (3S)-3-[[4-[2-[4-(benzhydrylideneamino)-3-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-[2-[4-(benzhydrylideneamino)-3-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[2-[4-(benzhydrylideneamino)-3-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2nccc(-c3cccnc3Oc3ccc(N=C(c4ccccc4)c4ccccc4)c(Cl)c3F)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[2-[4-(benzhydrylideneamino)-3-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is JSVYDIQCBVTJQZ-MHZLTWQESA-N. The full InChI is InChI=1S/C38H36ClFN6O3/c1-38(2,3)49-37(47)46-23-11-16-27(24-46)43-36-42-22-20-29(45-36)28-17-10-21-41-35(28)48-31-19-18-30(32(39)33(31)40)44-34(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-10,12-15,17-22,27H,11,16,23-24H2,1-3H3,(H,42,43,45)/t27-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[2-[4-(benzhydrylideneamino)-3-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[2-[4-(benzhydrylideneamino)-3-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 679.20 g/mol, XLogP of 9.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[2-[4-(benzhydrylideneamino)-3-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 146528254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).