tert-butyl N-[1-[5-[2-(2-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate

C33H36F3N7O2 — CID 18176622

IUPACtert-butyl N-[1-[5-[2-(2-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc(-c3ccnc(NCCc4ccccc4)n3)c(-c3cccc(C(F)(F)F)c3)nn2)CC1
InChIInChI=1S/C33H36F3N7O2/c1-32(2,3)45-31(44)39-25-14-18-43(19-15-25)28-21-26(29(42-41-28)23-10-7-11-24(20-23)33(34,35)36)27-13-17-38-30(40-27)37-16-12-22-8-5-4-6-9-22/h4-11,13,17,20-21,25H,12,14-16,18-19H2,1-3H3,(H,39,44)(H,37,38,40)
InChIKeyFDHSJBSFJVUEDE-UHFFFAOYSA-N
MW619.69 g/mol
LogP6.77
Rot. Bonds8

About tert-butyl N-[1-[5-[2-(2-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[5-[2-(2-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate (PubChem CID 18176622) has the molecular formula C33H36F3N7O2 and a molecular weight of 619.69 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[2-(2-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[2-(2-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate
PubChem CID18176622
Molecular FormulaC33H36F3N7O2
Molecular Weight619.69 g/mol
Exact Mass619.29
IUPAC Nametert-butyl N-[1-[5-[2-(2-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc(-c3ccnc(NCCc4ccccc4)n3)c(-c3cccc(C(F)(F)F)c3)nn2)CC1
InChIInChI=1S/C33H36F3N7O2/c1-32(2,3)45-31(44)39-25-14-18-43(19-15-25)28-21-26(29(42-41-28)23-10-7-11-24(20-23)33(34,35)36)27-13-17-38-30(40-27)37-16-12-22-8-5-4-6-9-22/h4-11,13,17,20-21,25H,12,14-16,18-19H2,1-3H3,(H,39,44)(H,37,38,40)
InChIKeyFDHSJBSFJVUEDE-UHFFFAOYSA-N
XLogP6.77
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.69
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[2-(2-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[2-(2-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate (CID 18176622) is tert-butyl N-[1-[5-[2-(2-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[2-(2-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[2-(2-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cc(-c3ccnc(NCCc4ccccc4)n3)c(-c3cccc(C(F)(F)F)c3)nn2)CC1.
What is the InChIKey of tert-butyl N-[1-[5-[2-(2-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate?
The InChIKey is FDHSJBSFJVUEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N7O2/c1-32(2,3)45-31(44)39-25-14-18-43(19-15-25)28-21-26(29(42-41-28)23-10-7-11-24(20-23)33(34,35)36)27-13-17-38-30(40-27)37-16-12-22-8-5-4-6-9-22/h4-11,13,17,20-21,25H,12,14-16,18-19H2,1-3H3,(H,39,44)(H,37,38,40).
What are the key properties of tert-butyl N-[1-[5-[2-(2-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[5-[2-(2-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate has a molecular weight of 619.69 g/mol, XLogP of 6.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[2-(2-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 18176622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).