tert-butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C32H34ClFN6O5S — CID 161483576

IUPACtert-butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2nccc(-c3cccnc3Oc3c(Cl)ccc(NS(=O)(=O)Cc4ccccc4)c3F)n2)C1
InChIInChI=1S/C32H34ClFN6O5S/c1-32(2,3)45-31(41)40-18-8-11-22(19-40)37-30-36-17-15-25(38-30)23-12-7-16-35-29(23)44-28-24(33)13-14-26(27(28)34)39-46(42,43)20-21-9-5-4-6-10-21/h4-7,9-10,12-17,22,39H,8,11,18-20H2,1-3H3,(H,36,37,38)/t22-/m0/s1
InChIKeyWERLMSPHHMKZMT-QFIPXVFZSA-N
MW669.18 g/mol
LogP6.88
Rot. Bonds9

About tert-butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 161483576) has the molecular formula C32H34ClFN6O5S and a molecular weight of 669.18 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID161483576
Molecular FormulaC32H34ClFN6O5S
Molecular Weight669.18 g/mol
Exact Mass668.20
IUPAC Nametert-butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2nccc(-c3cccnc3Oc3c(Cl)ccc(NS(=O)(=O)Cc4ccccc4)c3F)n2)C1
InChIInChI=1S/C32H34ClFN6O5S/c1-32(2,3)45-31(41)40-18-8-11-22(19-40)37-30-36-17-15-25(38-30)23-12-7-16-35-29(23)44-28-24(33)13-14-26(27(28)34)39-46(42,43)20-21-9-5-4-6-10-21/h4-7,9-10,12-17,22,39H,8,11,18-20H2,1-3H3,(H,36,37,38)/t22-/m0/s1
InChIKeyWERLMSPHHMKZMT-QFIPXVFZSA-N
XLogP6.88
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.18
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 161483576) is tert-butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2nccc(-c3cccnc3Oc3c(Cl)ccc(NS(=O)(=O)Cc4ccccc4)c3F)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is WERLMSPHHMKZMT-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H34ClFN6O5S/c1-32(2,3)45-31(41)40-18-8-11-22(19-40)37-30-36-17-15-25(38-30)23-12-7-16-35-29(23)44-28-24(33)13-14-26(27(28)34)39-46(42,43)20-21-9-5-4-6-10-21/h4-7,9-10,12-17,22,39H,8,11,18-20H2,1-3H3,(H,36,37,38)/t22-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 669.18 g/mol, XLogP of 6.88, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[2-[3-(benzylsulfonylamino)-6-chloro-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 161483576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).