tert-butyl 4-(5-chloro-2,3-dimethylimidazo[4,5-b]pyridin-7-yl)-3-methylpiperazine-1-carboxylate

C18H26ClN5O2 — CID 177060297

IUPACtert-butyl 4-(5-chloro-2,3-dimethylimidazo[4,5-b]pyridin-7-yl)-3-methylpiperazine-1-carboxylate
SMILESCc1nc2c(N3CCN(C(=O)OC(C)(C)C)CC3C)cc(Cl)nc2n1C
InChIInChI=1S/C18H26ClN5O2/c1-11-10-23(17(25)26-18(3,4)5)7-8-24(11)13-9-14(19)21-16-15(13)20-12(2)22(16)6/h9,11H,7-8,10H2,1-6H3
InChIKeyBZRAZULEAPBORG-UHFFFAOYSA-N
MW379.89 g/mol
LogP3.38
Rot. Bonds1

About tert-butyl 4-(5-chloro-2,3-dimethylimidazo[4,5-b]pyridin-7-yl)-3-methylpiperazine-1-carboxylate

tert-butyl 4-(5-chloro-2,3-dimethylimidazo[4,5-b]pyridin-7-yl)-3-methylpiperazine-1-carboxylate (PubChem CID 177060297) has the molecular formula C18H26ClN5O2 and a molecular weight of 379.89 g/mol. Its IUPAC name is tert-butyl 4-(5-chloro-2,3-dimethylimidazo[4,5-b]pyridin-7-yl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-chloro-2,3-dimethylimidazo[4,5-b]pyridin-7-yl)-3-methylpiperazine-1-carboxylate
PubChem CID177060297
Molecular FormulaC18H26ClN5O2
Molecular Weight379.89 g/mol
Exact Mass379.18
IUPAC Nametert-butyl 4-(5-chloro-2,3-dimethylimidazo[4,5-b]pyridin-7-yl)-3-methylpiperazine-1-carboxylate
SMILESCc1nc2c(N3CCN(C(=O)OC(C)(C)C)CC3C)cc(Cl)nc2n1C
InChIInChI=1S/C18H26ClN5O2/c1-11-10-23(17(25)26-18(3,4)5)7-8-24(11)13-9-14(19)21-16-15(13)20-12(2)22(16)6/h9,11H,7-8,10H2,1-6H3
InChIKeyBZRAZULEAPBORG-UHFFFAOYSA-N
XLogP3.38
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 141408813
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl (3R)-4-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 178182430
tert-butyl (3R)-4-[2-chloro-6-(methylcarbamoyl)-3-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 178182435
5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 131366316
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
(2R)-1-(4-chloro-6-methylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97176306
tert-butyl (3S)-4-(5-chloro-3-pyrrolidin-1-yl-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 178001904
6-chloro-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid
CID 66874681
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-chloro-2,3-dimethylimidazo[4,5-b]pyridin-7-yl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-chloro-2,3-dimethylimidazo[4,5-b]pyridin-7-yl)-3-methylpiperazine-1-carboxylate (CID 177060297) is tert-butyl 4-(5-chloro-2,3-dimethylimidazo[4,5-b]pyridin-7-yl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-chloro-2,3-dimethylimidazo[4,5-b]pyridin-7-yl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-chloro-2,3-dimethylimidazo[4,5-b]pyridin-7-yl)-3-methylpiperazine-1-carboxylate is Cc1nc2c(N3CCN(C(=O)OC(C)(C)C)CC3C)cc(Cl)nc2n1C.
What is the InChIKey of tert-butyl 4-(5-chloro-2,3-dimethylimidazo[4,5-b]pyridin-7-yl)-3-methylpiperazine-1-carboxylate?
The InChIKey is BZRAZULEAPBORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN5O2/c1-11-10-23(17(25)26-18(3,4)5)7-8-24(11)13-9-14(19)21-16-15(13)20-12(2)22(16)6/h9,11H,7-8,10H2,1-6H3.
What are the key properties of tert-butyl 4-(5-chloro-2,3-dimethylimidazo[4,5-b]pyridin-7-yl)-3-methylpiperazine-1-carboxylate?
tert-butyl 4-(5-chloro-2,3-dimethylimidazo[4,5-b]pyridin-7-yl)-3-methylpiperazine-1-carboxylate has a molecular weight of 379.89 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-chloro-2,3-dimethylimidazo[4,5-b]pyridin-7-yl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 177060297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).