tert-butyl 2-[3-chloro-4-[4-[5-methyl-2-[[(3R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]imidazol-1-yl]phenyl]piperidine-1-carboxylate

C62H84Cl2N14O8S2 — CID 158538750

IUPACtert-butyl 2-[3-chloro-4-[4-[5-methyl-2-[[(3R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]imidazol-1-yl]phenyl]piperidine-1-carboxylate
SMILESCc1cnc(NC2CCN(S(C)(=O)=O)C[C@H]2C)nc1-c1cn(-c2ccc(C3CCCCN3C(=O)OC(C)(C)C)cc2Cl)cn1.Cc1cnc(NC2CCN(S(C)(=O)=O)C[C@H]2C)nc1-c1cn(-c2ccc(C3CCCCN3C(=O)OC(C)(C)C)cc2Cl)cn1
InChIInChI=1S/2C31H42ClN7O4S/c2*1-20-16-33-29(35-24-12-14-38(17-21(24)2)44(6,41)42)36-28(20)25-18-37(19-34-25)27-11-10-22(15-23(27)32)26-9-7-8-13-39(26)30(40)43-31(3,4)5/h2*10-11,15-16,18-19,21,24,26H,7-9,12-14,17H2,1-6H3,(H,33,35,36)/t2*21-,24?,26?/m11/s1
InChIKeyHOGLWKCHJJIPCD-GGCYPICJSA-N
MW1288.48 g/mol
LogP11.67
Rot. Bonds12

About tert-butyl 2-[3-chloro-4-[4-[5-methyl-2-[[(3R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]imidazol-1-yl]phenyl]piperidine-1-carboxylate

tert-butyl 2-[3-chloro-4-[4-[5-methyl-2-[[(3R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]imidazol-1-yl]phenyl]piperidine-1-carboxylate (PubChem CID 158538750) has the molecular formula C62H84Cl2N14O8S2 and a molecular weight of 1288.48 g/mol. Its IUPAC name is tert-butyl 2-[3-chloro-4-[4-[5-methyl-2-[[(3R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]imidazol-1-yl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-chloro-4-[4-[5-methyl-2-[[(3R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]imidazol-1-yl]phenyl]piperidine-1-carboxylate
PubChem CID158538750
Molecular FormulaC62H84Cl2N14O8S2
Molecular Weight1288.48 g/mol
Exact Mass1286.54
IUPAC Nametert-butyl 2-[3-chloro-4-[4-[5-methyl-2-[[(3R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]imidazol-1-yl]phenyl]piperidine-1-carboxylate
SMILESCc1cnc(NC2CCN(S(C)(=O)=O)C[C@H]2C)nc1-c1cn(-c2ccc(C3CCCCN3C(=O)OC(C)(C)C)cc2Cl)cn1.Cc1cnc(NC2CCN(S(C)(=O)=O)C[C@H]2C)nc1-c1cn(-c2ccc(C3CCCCN3C(=O)OC(C)(C)C)cc2Cl)cn1
InChIInChI=1S/2C31H42ClN7O4S/c2*1-20-16-33-29(35-24-12-14-38(17-21(24)2)44(6,41)42)36-28(20)25-18-37(19-34-25)27-11-10-22(15-23(27)32)26-9-7-8-13-39(26)30(40)43-31(3,4)5/h2*10-11,15-16,18-19,21,24,26H,7-9,12-14,17H2,1-6H3,(H,33,35,36)/t2*21-,24?,26?/m11/s1
InChIKeyHOGLWKCHJJIPCD-GGCYPICJSA-N
XLogP11.67
TPSA245.10 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001288.48
LogP ≤ 511.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze tert-butyl 2-[3-chloro-4-[4-[5-methyl-2-[[(3R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]imidazol-1-yl]phenyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
[6-(difluoromethyl)-5-[4-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-pyridinyl]methanol
CID 159540142
tert-butyl 2-(3-chloro-4-cyanophenyl)piperidine-1-carboxylate
CID 170718458
1-[4-[2-[[(3R,4S)-1-cyclopropylsulfonyl-3-methylpiperidin-4-yl]amino]-5-methylpyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 160834205
tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate
CID 53419960
tert-butyl 2-(6-methoxy-5-methyl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102542392
tert-butyl 2-quinolin-6-ylpiperidine-1-carboxylate
CID 102544437
tert-butyl 2-[2-[(3R,5R)-3-hydroxy-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate
CID 168827275
tert-butyl 2-[6-(ethylamino)-3-pyridinyl]piperidine-1-carboxylate
CID 102540049
tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 102390009
tert-butyl 2-(6-piperidin-1-yl-3-pyridinyl)piperidine-1-carboxylate
CID 102541520
tert-butyl (5S)-2-(4-bromo-3-chlorophenyl)-5-methylpiperidine-1-carboxylate
CID 164750810

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-chloro-4-[4-[5-methyl-2-[[(3R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]imidazol-1-yl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-chloro-4-[4-[5-methyl-2-[[(3R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]imidazol-1-yl]phenyl]piperidine-1-carboxylate (CID 158538750) is tert-butyl 2-[3-chloro-4-[4-[5-methyl-2-[[(3R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]imidazol-1-yl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-chloro-4-[4-[5-methyl-2-[[(3R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]imidazol-1-yl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-chloro-4-[4-[5-methyl-2-[[(3R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]imidazol-1-yl]phenyl]piperidine-1-carboxylate is Cc1cnc(NC2CCN(S(C)(=O)=O)C[C@H]2C)nc1-c1cn(-c2ccc(C3CCCCN3C(=O)OC(C)(C)C)cc2Cl)cn1.Cc1cnc(NC2CCN(S(C)(=O)=O)C[C@H]2C)nc1-c1cn(-c2ccc(C3CCCCN3C(=O)OC(C)(C)C)cc2Cl)cn1.
What is the InChIKey of tert-butyl 2-[3-chloro-4-[4-[5-methyl-2-[[(3R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]imidazol-1-yl]phenyl]piperidine-1-carboxylate?
The InChIKey is HOGLWKCHJJIPCD-GGCYPICJSA-N. The full InChI is InChI=1S/2C31H42ClN7O4S/c2*1-20-16-33-29(35-24-12-14-38(17-21(24)2)44(6,41)42)36-28(20)25-18-37(19-34-25)27-11-10-22(15-23(27)32)26-9-7-8-13-39(26)30(40)43-31(3,4)5/h2*10-11,15-16,18-19,21,24,26H,7-9,12-14,17H2,1-6H3,(H,33,35,36)/t2*21-,24?,26?/m11/s1.
What are the key properties of tert-butyl 2-[3-chloro-4-[4-[5-methyl-2-[[(3R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]imidazol-1-yl]phenyl]piperidine-1-carboxylate?
tert-butyl 2-[3-chloro-4-[4-[5-methyl-2-[[(3R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]imidazol-1-yl]phenyl]piperidine-1-carboxylate has a molecular weight of 1288.48 g/mol, XLogP of 11.67, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-chloro-4-[4-[5-methyl-2-[[(3R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]imidazol-1-yl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 158538750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).