tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-(propan-2-ylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylate

C23H30ClN5O3 — CID 86652644

IUPACtert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-(propan-2-ylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)NC(=O)c1cc(-c2ccnc(Cl)c2)nc(N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C23H30ClN5O3/c1-15(2)26-21(30)17-12-18(16-6-7-25-19(24)13-16)27-20(14-17)28-8-10-29(11-9-28)22(31)32-23(3,4)5/h6-7,12-15H,8-11H2,1-5H3,(H,26,30)
InChIKeyXHHASCGAFOHGSF-UHFFFAOYSA-N
MW459.98 g/mol
LogP3.99
Rot. Bonds4

About tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-(propan-2-ylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-(propan-2-ylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 86652644) has the molecular formula C23H30ClN5O3 and a molecular weight of 459.98 g/mol. Its IUPAC name is tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-(propan-2-ylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-(propan-2-ylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID86652644
Molecular FormulaC23H30ClN5O3
Molecular Weight459.98 g/mol
Exact Mass459.20
IUPAC Nametert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-(propan-2-ylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)NC(=O)c1cc(-c2ccnc(Cl)c2)nc(N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C23H30ClN5O3/c1-15(2)26-21(30)17-12-18(16-6-7-25-19(24)13-16)27-20(14-17)28-8-10-29(11-9-28)22(31)32-23(3,4)5/h6-7,12-15H,8-11H2,1-5H3,(H,26,30)
InChIKeyXHHASCGAFOHGSF-UHFFFAOYSA-N
XLogP3.99
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-(propan-2-ylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-nitro-2-pyridinyl]piperazine-1-carboxylate
CID 46901714
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
tert-butyl 4-(6-chloro-4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 58229586
tert-butyl 4-[4-[6-chloro-4-(4-methoxycarbonylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
CID 87280225
tert-butyl 4-[4-(tert-butylcarbamoyl)-6-[2-[(3-methoxycarbonyl-2-methylphenyl)methyl]-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
CID 58229657
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288
tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 59168326
2-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-4-carboxylic acid
CID 169299170
tert-butyl 4-[4-(2-chloro-6-morpholin-4-yl-4-pyridinyl)phenyl]piperazine-1-carboxylate
CID 86672044
tert-butyl (2R)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 58229672
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-(propan-2-ylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-(propan-2-ylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylate (CID 86652644) is tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-(propan-2-ylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-(propan-2-ylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-(propan-2-ylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)NC(=O)c1cc(-c2ccnc(Cl)c2)nc(N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-(propan-2-ylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is XHHASCGAFOHGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O3/c1-15(2)26-21(30)17-12-18(16-6-7-25-19(24)13-16)27-20(14-17)28-8-10-29(11-9-28)22(31)32-23(3,4)5/h6-7,12-15H,8-11H2,1-5H3,(H,26,30).
What are the key properties of tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-(propan-2-ylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-(propan-2-ylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 459.98 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-(propan-2-ylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 86652644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).