tert-butyl 4-[[methyl-[6-[4-(trifluoromethylsulfonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

C23H30F3N5O4S — CID 11512076

IUPACtert-butyl 4-[[methyl-[6-[4-(trifluoromethylsulfonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)ncn1
InChIInChI=1S/C23H30F3N5O4S/c1-22(2,3)35-21(32)31-11-9-16(10-12-31)14-30(4)20-13-19(27-15-28-20)29-17-5-7-18(8-6-17)36(33,34)23(24,25)26/h5-8,13,15-16H,9-12,14H2,1-4H3,(H,27,28,29)
InChIKeyCZCFYSYUAQRLFQ-UHFFFAOYSA-N
MW529.59 g/mol
LogP4.60
Rot. Bonds6

About tert-butyl 4-[[methyl-[6-[4-(trifluoromethylsulfonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[methyl-[6-[4-(trifluoromethylsulfonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 11512076) has the molecular formula C23H30F3N5O4S and a molecular weight of 529.59 g/mol. Its IUPAC name is tert-butyl 4-[[methyl-[6-[4-(trifluoromethylsulfonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[methyl-[6-[4-(trifluoromethylsulfonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID11512076
Molecular FormulaC23H30F3N5O4S
Molecular Weight529.59 g/mol
Exact Mass529.20
IUPAC Nametert-butyl 4-[[methyl-[6-[4-(trifluoromethylsulfonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)ncn1
InChIInChI=1S/C23H30F3N5O4S/c1-22(2,3)35-21(32)31-11-9-16(10-12-31)14-30(4)20-13-19(27-15-28-20)29-17-5-7-18(8-6-17)36(33,34)23(24,25)26/h5-8,13,15-16H,9-12,14H2,1-4H3,(H,27,28,29)
InChIKeyCZCFYSYUAQRLFQ-UHFFFAOYSA-N
XLogP4.60
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[methyl-[6-[4-(trifluoromethylsulfonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[methyl-[6-[4-(trifluoromethylsulfonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (CID 11512076) is tert-butyl 4-[[methyl-[6-[4-(trifluoromethylsulfonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[methyl-[6-[4-(trifluoromethylsulfonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[methyl-[6-[4-(trifluoromethylsulfonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)ncn1.
What is the InChIKey of tert-butyl 4-[[methyl-[6-[4-(trifluoromethylsulfonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is CZCFYSYUAQRLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5O4S/c1-22(2,3)35-21(32)31-11-9-16(10-12-31)14-30(4)20-13-19(27-15-28-20)29-17-5-7-18(8-6-17)36(33,34)23(24,25)26/h5-8,13,15-16H,9-12,14H2,1-4H3,(H,27,28,29).
What are the key properties of tert-butyl 4-[[methyl-[6-[4-(trifluoromethylsulfonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[methyl-[6-[4-(trifluoromethylsulfonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 529.59 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[methyl-[6-[4-(trifluoromethylsulfonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 11512076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).