tert-butyl N-[6-amino-7-(6-chloro-2-pyridinyl)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-methylcarbamate

C18H21ClN6O2 — CID 88908676

IUPACtert-butyl N-[6-amino-7-(6-chloro-2-pyridinyl)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1nc(N)c(-c2cccc(Cl)n2)c2c1ncn2C
InChIInChI=1S/C18H21ClN6O2/c1-18(2,3)27-17(26)25(5)16-13-14(24(4)9-21-13)12(15(20)23-16)10-7-6-8-11(19)22-10/h6-9H,1-5H3,(H2,20,23)
InChIKeyZNYKGJXVRPSXAW-UHFFFAOYSA-N
MW388.86 g/mol
LogP3.64
Rot. Bonds2

About tert-butyl N-[6-amino-7-(6-chloro-2-pyridinyl)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-methylcarbamate

tert-butyl N-[6-amino-7-(6-chloro-2-pyridinyl)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-methylcarbamate (PubChem CID 88908676) has the molecular formula C18H21ClN6O2 and a molecular weight of 388.86 g/mol. Its IUPAC name is tert-butyl N-[6-amino-7-(6-chloro-2-pyridinyl)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[6-amino-7-(6-chloro-2-pyridinyl)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-methylcarbamate
PubChem CID88908676
Molecular FormulaC18H21ClN6O2
Molecular Weight388.86 g/mol
Exact Mass388.14
IUPAC Nametert-butyl N-[6-amino-7-(6-chloro-2-pyridinyl)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1nc(N)c(-c2cccc(Cl)n2)c2c1ncn2C
InChIInChI=1S/C18H21ClN6O2/c1-18(2,3)27-17(26)25(5)16-13-14(24(4)9-21-13)12(15(20)23-16)10-7-6-8-11(19)22-10/h6-9H,1-5H3,(H2,20,23)
InChIKeyZNYKGJXVRPSXAW-UHFFFAOYSA-N
XLogP3.64
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-amino-7-(6-chloro-2-pyridinyl)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[6-amino-7-(6-chloro-2-pyridinyl)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-methylcarbamate (CID 88908676) is tert-butyl N-[6-amino-7-(6-chloro-2-pyridinyl)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[6-amino-7-(6-chloro-2-pyridinyl)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[6-amino-7-(6-chloro-2-pyridinyl)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1nc(N)c(-c2cccc(Cl)n2)c2c1ncn2C.
What is the InChIKey of tert-butyl N-[6-amino-7-(6-chloro-2-pyridinyl)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-methylcarbamate?
The InChIKey is ZNYKGJXVRPSXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O2/c1-18(2,3)27-17(26)25(5)16-13-14(24(4)9-21-13)12(15(20)23-16)10-7-6-8-11(19)22-10/h6-9H,1-5H3,(H2,20,23).
What are the key properties of tert-butyl N-[6-amino-7-(6-chloro-2-pyridinyl)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-methylcarbamate?
tert-butyl N-[6-amino-7-(6-chloro-2-pyridinyl)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-methylcarbamate has a molecular weight of 388.86 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-amino-7-(6-chloro-2-pyridinyl)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 88908676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).