tert-butyl 4-[[[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate

C23H29F2N5O4 — CID 11634311

IUPACtert-butyl 4-[[[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2ccc3c(c2)OC(F)(F)O3)ncn1
InChIInChI=1S/C23H29F2N5O4/c1-22(2,3)34-21(31)30-9-7-15(8-10-30)13-29(4)20-12-19(26-14-27-20)28-16-5-6-17-18(11-16)33-23(24,25)32-17/h5-6,11-12,14-15H,7-10,13H2,1-4H3,(H,26,27,28)
InChIKeyVTARBSIYPOVBTR-UHFFFAOYSA-N
MW477.51 g/mol
LogP4.62
Rot. Bonds5

About tert-butyl 4-[[[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 11634311) has the molecular formula C23H29F2N5O4 and a molecular weight of 477.51 g/mol. Its IUPAC name is tert-butyl 4-[[[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
PubChem CID11634311
Molecular FormulaC23H29F2N5O4
Molecular Weight477.51 g/mol
Exact Mass477.22
IUPAC Nametert-butyl 4-[[[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2ccc3c(c2)OC(F)(F)O3)ncn1
InChIInChI=1S/C23H29F2N5O4/c1-22(2,3)34-21(31)30-9-7-15(8-10-30)13-29(4)20-12-19(26-14-27-20)28-16-5-6-17-18(11-16)33-23(24,25)32-17/h5-6,11-12,14-15H,7-10,13H2,1-4H3,(H,26,27,28)
InChIKeyVTARBSIYPOVBTR-UHFFFAOYSA-N
XLogP4.62
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate (CID 11634311) is tert-butyl 4-[[[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate is CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2ccc3c(c2)OC(F)(F)O3)ncn1.
What is the InChIKey of tert-butyl 4-[[[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is VTARBSIYPOVBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N5O4/c1-22(2,3)34-21(31)30-9-7-15(8-10-30)13-29(4)20-12-19(26-14-27-20)28-16-5-6-17-18(11-16)33-23(24,25)32-17/h5-6,11-12,14-15H,7-10,13H2,1-4H3,(H,26,27,28).
What are the key properties of tert-butyl 4-[[[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 477.51 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 11634311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).