tert-butyl 3-[[[2-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

C23H26Cl2N4O2 — CID 76782563

IUPACtert-butyl 3-[[[2-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2nc(Cl)ncc2C#Cc2ccccc2Cl)C1
InChIInChI=1S/C23H26Cl2N4O2/c1-23(2,3)31-22(30)29-12-6-7-16(15-29)13-26-20-18(14-27-21(25)28-20)11-10-17-8-4-5-9-19(17)24/h4-5,8-9,14,16H,6-7,12-13,15H2,1-3H3,(H,26,27,28)
InChIKeyQCKPTMDOFAOTNB-UHFFFAOYSA-N
MW461.39 g/mol
LogP5.24
Rot. Bonds3

About tert-butyl 3-[[[2-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[[2-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 76782563) has the molecular formula C23H26Cl2N4O2 and a molecular weight of 461.39 g/mol. Its IUPAC name is tert-butyl 3-[[[2-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[2-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID76782563
Molecular FormulaC23H26Cl2N4O2
Molecular Weight461.39 g/mol
Exact Mass460.14
IUPAC Nametert-butyl 3-[[[2-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2nc(Cl)ncc2C#Cc2ccccc2Cl)C1
InChIInChI=1S/C23H26Cl2N4O2/c1-23(2,3)31-22(30)29-12-6-7-16(15-29)13-26-20-18(14-27-21(25)28-20)11-10-17-8-4-5-9-19(17)24/h4-5,8-9,14,16H,6-7,12-13,15H2,1-3H3,(H,26,27,28)
InChIKeyQCKPTMDOFAOTNB-UHFFFAOYSA-N
XLogP5.24
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.39
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[[2-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 58423743
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CID 71631128
tert-butyl (3R)-3-[(quinoxalin-2-ylamino)methyl]piperidine-1-carboxylate
CID 95929019
tert-butyl (3S)-3-[[(3-ethoxyquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 97177754
tert-butyl 3-[(2-chloro-6-methylanilino)methyl]piperidine-1-carboxylate
CID 103759250
tert-butyl (3S)-3-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate
CID 97172343
tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate
CID 113256271
tert-butyl (3R)-3-[[(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 86318245
tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]piperidine-1-carboxylate
CID 89286179
tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 97172386
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl 3-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 103759258

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[2-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[2-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (CID 76782563) is tert-butyl 3-[[[2-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[2-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[2-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CNc2nc(Cl)ncc2C#Cc2ccccc2Cl)C1.
What is the InChIKey of tert-butyl 3-[[[2-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is QCKPTMDOFAOTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4O2/c1-23(2,3)31-22(30)29-12-6-7-16(15-29)13-26-20-18(14-27-21(25)28-20)11-10-17-8-4-5-9-19(17)24/h4-5,8-9,14,16H,6-7,12-13,15H2,1-3H3,(H,26,27,28).
What are the key properties of tert-butyl 3-[[[2-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[[2-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 461.39 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[2-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 76782563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).