tert-butyl N-[4-[[4-[2-[4-[(2-chlorophenyl)sulfonylamino]-2-fluoro-6-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate

C33H36ClFN6O5S — CID 146451289

IUPACtert-butyl N-[4-[[4-[2-[4-[(2-chlorophenyl)sulfonylamino]-2-fluoro-6-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCc1cc(NS(=O)(=O)c2ccccc2Cl)cc(F)c1Oc1ncccc1-c1ccnc(NC2CCC(NC(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C33H36ClFN6O5S/c1-20-18-23(41-47(43,44)28-10-6-5-9-25(28)34)19-26(35)29(20)45-30-24(8-7-16-36-30)27-15-17-37-31(40-27)38-21-11-13-22(14-12-21)39-32(42)46-33(2,3)4/h5-10,15-19,21-22,41H,11-14H2,1-4H3,(H,39,42)(H,37,38,40)
InChIKeyCHLOJBJPELPASU-UHFFFAOYSA-N
MW683.21 g/mol
LogP7.48
Rot. Bonds9

About tert-butyl N-[4-[[4-[2-[4-[(2-chlorophenyl)sulfonylamino]-2-fluoro-6-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[4-[2-[4-[(2-chlorophenyl)sulfonylamino]-2-fluoro-6-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 146451289) has the molecular formula C33H36ClFN6O5S and a molecular weight of 683.21 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[2-[4-[(2-chlorophenyl)sulfonylamino]-2-fluoro-6-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-[2-[4-[(2-chlorophenyl)sulfonylamino]-2-fluoro-6-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID146451289
Molecular FormulaC33H36ClFN6O5S
Molecular Weight683.21 g/mol
Exact Mass682.21
IUPAC Nametert-butyl N-[4-[[4-[2-[4-[(2-chlorophenyl)sulfonylamino]-2-fluoro-6-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCc1cc(NS(=O)(=O)c2ccccc2Cl)cc(F)c1Oc1ncccc1-c1ccnc(NC2CCC(NC(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C33H36ClFN6O5S/c1-20-18-23(41-47(43,44)28-10-6-5-9-25(28)34)19-26(35)29(20)45-30-24(8-7-16-36-30)27-15-17-37-31(40-27)38-21-11-13-22(14-12-21)39-32(42)46-33(2,3)4/h5-10,15-19,21-22,41H,11-14H2,1-4H3,(H,39,42)(H,37,38,40)
InChIKeyCHLOJBJPELPASU-UHFFFAOYSA-N
XLogP7.48
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.21
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[2-[4-[(2-chlorophenyl)sulfonylamino]-2-fluoro-6-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-[2-[4-[(2-chlorophenyl)sulfonylamino]-2-fluoro-6-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 146451289) is tert-butyl N-[4-[[4-[2-[4-[(2-chlorophenyl)sulfonylamino]-2-fluoro-6-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-[2-[4-[(2-chlorophenyl)sulfonylamino]-2-fluoro-6-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-[2-[4-[(2-chlorophenyl)sulfonylamino]-2-fluoro-6-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate is Cc1cc(NS(=O)(=O)c2ccccc2Cl)cc(F)c1Oc1ncccc1-c1ccnc(NC2CCC(NC(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl N-[4-[[4-[2-[4-[(2-chlorophenyl)sulfonylamino]-2-fluoro-6-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is CHLOJBJPELPASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClFN6O5S/c1-20-18-23(41-47(43,44)28-10-6-5-9-25(28)34)19-26(35)29(20)45-30-24(8-7-16-36-30)27-15-17-37-31(40-27)38-21-11-13-22(14-12-21)39-32(42)46-33(2,3)4/h5-10,15-19,21-22,41H,11-14H2,1-4H3,(H,39,42)(H,37,38,40).
What are the key properties of tert-butyl N-[4-[[4-[2-[4-[(2-chlorophenyl)sulfonylamino]-2-fluoro-6-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[4-[2-[4-[(2-chlorophenyl)sulfonylamino]-2-fluoro-6-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 683.21 g/mol, XLogP of 7.48, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-[2-[4-[(2-chlorophenyl)sulfonylamino]-2-fluoro-6-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 146451289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).